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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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/H197-113098f3/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H197-113098f3/inputs/seq.fa: 2 curr_seq: _GUGGAUCAUUUGAGGUCAGGA_ curr_seq: _UCCUGACCUCAAAUGAUCCAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUGGAUCAUUUGAGGUCAGGA chainId: B, chainSeq: UCCUGACCUCAAAUGAUCCAC 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: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 649.477123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 649.477123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880891 (E_RNA) where: Base-Base interactions energy: -3.551 where: short stacking energy: -3.551 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: 753.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 63.941 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -341.484790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.484790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.311515 (E_RNA) where: Base-Base interactions energy: -240.770 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.451 local terms energy: -110.148351 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 8.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -369.793632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.793632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.864199 (E_RNA) where: Base-Base interactions energy: -269.494 where: short stacking energy: -98.304 Base-Backbone interact. energy: -0.318 local terms energy: -115.607609 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -20.094 Dist. restrs. and SS energy: 9.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.555 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -369.398022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.398022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.454615 (E_RNA) where: Base-Base interactions energy: -266.366 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.305 local terms energy: -115.221343 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -21.349 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -321.457580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.457580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.763455 (E_RNA) where: Base-Base interactions energy: -235.011 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.135 local terms energy: -100.617781 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 14.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -303.868975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.868975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.912137 (E_RNA) where: Base-Base interactions energy: -221.104 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.374 local terms energy: -96.405715 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 13.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -333.061329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.061329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.489806 (E_RNA) where: Base-Base interactions energy: -231.384 where: short stacking energy: -85.334 Base-Backbone interact. energy: 0.172 local terms energy: -111.278213 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 9.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -340.562783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.688345 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -94.805 Base-Backbone interact. energy: -1.045 local terms energy: -105.232037 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 10.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -271.064163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.064163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.990487 (E_RNA) where: Base-Base interactions energy: -197.729 where: short stacking energy: -70.427 Base-Backbone interact. energy: -0.069 local terms energy: -92.193026 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 18.926 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -263.502153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.502153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.763213 (E_RNA) where: Base-Base interactions energy: -185.539 where: short stacking energy: -63.164 Base-Backbone interact. energy: -0.029 local terms energy: -92.195673 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 14.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -244.064348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.064348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.901701 (E_RNA) where: Base-Base interactions energy: -195.235 where: short stacking energy: -64.287 Base-Backbone interact. energy: 1.899 local terms energy: -80.565189 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 29.837 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -383.644653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.644653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.917051 (E_RNA) where: Base-Base interactions energy: -279.848 where: short stacking energy: -95.907 Base-Backbone interact. energy: -0.695 local terms energy: -112.675534 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -394.519773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.519773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.434909 (E_RNA) where: Base-Base interactions energy: -279.791 where: short stacking energy: -97.284 Base-Backbone interact. energy: -1.196 local terms energy: -119.448373 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -413.947329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.947329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.903999 (E_RNA) where: Base-Base interactions energy: -301.078 where: short stacking energy: -101.965 Base-Backbone interact. energy: -0.184 local terms energy: -119.878937 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 6.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -356.972416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.972416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.276616 (E_RNA) where: Base-Base interactions energy: -255.219 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.195 local terms energy: -113.862881 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 12.304 (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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -349.692132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.692132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.531306 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -94.916 Base-Backbone interact. energy: -0.119 local terms energy: -107.376841 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 8.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -372.801282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.801282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.054107 (E_RNA) where: Base-Base interactions energy: -265.440 where: short stacking energy: -93.612 Base-Backbone interact. energy: 2.242 local terms energy: -116.855455 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 7.253 (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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -358.814605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.814605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.841801 (E_RNA) where: Base-Base interactions energy: -276.873 where: short stacking energy: -85.600 Base-Backbone interact. energy: 0.908 local terms energy: -96.167302 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -363.171309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.171309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.953334 (E_RNA) where: Base-Base interactions energy: -258.624 where: short stacking energy: -89.924 Base-Backbone interact. energy: -1.357 local terms energy: -119.095820 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 14.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -323.258039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.258039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.056598 (E_RNA) where: Base-Base interactions energy: -233.761 where: short stacking energy: -93.668 Base-Backbone interact. energy: -0.678 local terms energy: -110.617012 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 21.799 (S_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: -315.697610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.697610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.139974 (E_RNA) where: Base-Base interactions energy: -233.571 where: short stacking energy: -94.740 Base-Backbone interact. energy: -1.512 local terms energy: -105.056953 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 24.442 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -410.971080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.971080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.222772 (E_RNA) where: Base-Base interactions energy: -301.163 where: short stacking energy: -104.555 Base-Backbone interact. energy: -0.920 local terms energy: -114.139770 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -19.306 Dist. restrs. and SS energy: 5.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -371.030740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.030740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683448 (E_RNA) where: Base-Base interactions energy: -255.850 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.043 local terms energy: -119.790506 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 4.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -408.706101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.706101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.328202 (E_RNA) where: Base-Base interactions energy: -306.751 where: short stacking energy: -108.205 Base-Backbone interact. energy: -0.146 local terms energy: -108.431085 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -330.480760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.766506 (E_RNA) where: Base-Base interactions energy: -234.179 where: short stacking energy: -67.601 Base-Backbone interact. energy: -0.393 local terms energy: -108.194159 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -474.693160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.693160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.055104 (E_RNA) where: Base-Base interactions energy: -353.489 where: short stacking energy: -134.283 Base-Backbone interact. energy: -1.045 local terms energy: -130.520378 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -38.770 Dist. restrs. and SS energy: 10.362 (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: 4 Temperature: 1.150000 Total energy: -364.178127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.178127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.367817 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -88.489 Base-Backbone interact. energy: -0.929 local terms energy: -114.666625 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 17.190 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -439.109133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.109133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.020055 (E_RNA) where: Base-Base interactions energy: -340.751 where: short stacking energy: -124.126 Base-Backbone interact. energy: -0.609 local terms energy: -105.660786 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -429.868626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.868626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.549282 (E_RNA) where: Base-Base interactions energy: -308.763 where: short stacking energy: -109.494 Base-Backbone interact. energy: -1.240 local terms energy: -126.546522 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -368.903382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.903382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.820391 (E_RNA) where: Base-Base interactions energy: -264.043 where: short stacking energy: -97.779 Base-Backbone interact. energy: 0.387 local terms energy: -118.380788 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -28.850 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -336.452825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.452825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.400109 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -89.612 Base-Backbone interact. energy: -1.412 local terms energy: -97.586733 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 14.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -451.526309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.526309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.204482 (E_RNA) where: Base-Base interactions energy: -329.689 where: short stacking energy: -116.383 Base-Backbone interact. energy: -0.387 local terms energy: -126.128015 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -425.421130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.421130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.526746 (E_RNA) where: Base-Base interactions energy: -316.791 where: short stacking energy: -100.776 Base-Backbone interact. energy: -0.309 local terms energy: -114.691163 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -420.898929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.898929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.045447 (E_RNA) where: Base-Base interactions energy: -304.488 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.003 local terms energy: -121.092778 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -492.831280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.831280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.985988 (E_RNA) where: Base-Base interactions energy: -368.645 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.565 local terms energy: -131.775286 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 8.155 (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: 5 Temperature: 1.100000 Total energy: -344.758901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.758901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.355656 (E_RNA) where: Base-Base interactions energy: -243.346 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.210 local terms energy: -107.799390 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -441.394913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.394913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.525170 (E_RNA) where: Base-Base interactions energy: -336.135 where: short stacking energy: -122.191 Base-Backbone interact. energy: 4.556 local terms energy: -115.946071 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 6.130 (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: 5 Temperature: 1.200000 Total energy: -410.638922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.638922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.391717 (E_RNA) where: Base-Base interactions energy: -301.637 where: short stacking energy: -109.014 Base-Backbone interact. energy: 0.829 local terms energy: -119.584143 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 9.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -425.167033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.167033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.344805 (E_RNA) where: Base-Base interactions energy: -325.117 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.111 local terms energy: -108.116563 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 8.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -397.388074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.388074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.617914 (E_RNA) where: Base-Base interactions energy: -285.804 where: short stacking energy: -108.654 Base-Backbone interact. energy: 0.184 local terms energy: -123.953808 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 10.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -401.406277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.406277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.936030 (E_RNA) where: Base-Base interactions energy: -287.407 where: short stacking energy: -99.806 Base-Backbone interact. energy: -0.568 local terms energy: -120.960695 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -456.063631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.063631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.322213 (E_RNA) where: Base-Base interactions energy: -327.837 where: short stacking energy: -109.441 Base-Backbone interact. energy: -0.262 local terms energy: -133.223124 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -432.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.181387 (E_RNA) where: Base-Base interactions energy: -316.694 where: short stacking energy: -115.758 Base-Backbone interact. energy: -0.583 local terms energy: -128.904300 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 13.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -499.794516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.794516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.324429 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -138.972 Base-Backbone interact. energy: -0.489 local terms energy: -136.505813 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -421.159429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.159429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.884641 (E_RNA) where: Base-Base interactions energy: -316.414 where: short stacking energy: -92.531 Base-Backbone interact. energy: 1.640 local terms energy: -110.110202 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -459.313703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.313703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.309974 (E_RNA) where: Base-Base interactions energy: -354.773 where: short stacking energy: -125.948 Base-Backbone interact. energy: 2.028 local terms energy: -115.564547 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 8.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -341.360324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.681552 (E_RNA) where: Base-Base interactions energy: -261.110 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.394 local terms energy: -97.177135 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 17.321 (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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -442.193806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.193806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.716219 (E_RNA) where: Base-Base interactions energy: -322.274 where: short stacking energy: -135.924 Base-Backbone interact. energy: -0.531 local terms energy: -133.911266 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 14.522 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -416.123392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.123392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.562722 (E_RNA) where: Base-Base interactions energy: -310.735 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.031 local terms energy: -111.796936 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -13.150 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 6.439 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -429.890945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.890945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.132945 (E_RNA) where: Base-Base interactions energy: -329.413 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.479 local terms energy: -103.240565 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -30.892 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -454.655944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.655944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.554141 (E_RNA) where: Base-Base interactions energy: -333.225 where: short stacking energy: -125.791 Base-Backbone interact. energy: -0.201 local terms energy: -125.128568 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -486.993511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.993511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.528918 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -135.141 Base-Backbone interact. energy: -1.203 local terms energy: -124.557437 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -29.844 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -506.109923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.109923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.218268 (E_RNA) where: Base-Base interactions energy: -366.466 where: short stacking energy: -137.175 Base-Backbone interact. energy: -0.778 local terms energy: -143.974744 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 5.108 (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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -423.394465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.394465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.970014 (E_RNA) where: Base-Base interactions energy: -317.277 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.353 local terms energy: -116.339173 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 10.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -478.632603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.632603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.173440 (E_RNA) where: Base-Base interactions energy: -358.513 where: short stacking energy: -132.804 Base-Backbone interact. energy: 1.139 local terms energy: -123.799773 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -418.426503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.426503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.830219 (E_RNA) where: Base-Base interactions energy: -298.593 where: short stacking energy: -93.909 Base-Backbone interact. energy: -0.002 local terms energy: -124.471649 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -442.240321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.240321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.844473 (E_RNA) where: Base-Base interactions energy: -328.574 where: short stacking energy: -132.236 Base-Backbone interact. energy: -0.540 local terms energy: -126.730448 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 13.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -377.558159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.558159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.223296 (E_RNA) where: Base-Base interactions energy: -267.623 where: short stacking energy: -101.232 Base-Backbone interact. energy: -0.654 local terms energy: -117.946118 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -24.380 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -447.762261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.762261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.723564 (E_RNA) where: Base-Base interactions energy: -319.104 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.015 local terms energy: -132.605051 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 3.961 (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: 7 Temperature: 1.300000 Total energy: -437.532843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.532843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.059129 (E_RNA) where: Base-Base interactions energy: -330.233 where: short stacking energy: -132.162 Base-Backbone interact. energy: -0.188 local terms energy: -116.637950 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -36.979 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -443.566917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.566917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.161204 (E_RNA) where: Base-Base interactions energy: -341.865 where: short stacking energy: -134.974 Base-Backbone interact. energy: -0.156 local terms energy: -108.140626 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -516.228301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.228301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.186325 (E_RNA) where: Base-Base interactions energy: -384.624 where: short stacking energy: -143.824 Base-Backbone interact. energy: -0.322 local terms energy: -135.240494 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -470.782667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.782667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.188044 (E_RNA) where: Base-Base interactions energy: -345.201 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.919 local terms energy: -132.155898 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -492.694433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.694433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.309558 (E_RNA) where: Base-Base interactions energy: -372.566 where: short stacking energy: -138.771 Base-Backbone interact. energy: -1.186 local terms energy: -125.558042 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 6.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -425.838078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.838078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.642377 (E_RNA) where: Base-Base interactions energy: -316.780 where: short stacking energy: -108.047 Base-Backbone interact. energy: 0.134 local terms energy: -116.996439 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -473.534822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.534822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.264146 (E_RNA) where: Base-Base interactions energy: -346.897 where: short stacking energy: -131.013 Base-Backbone interact. energy: -0.124 local terms energy: -132.243192 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -394.701017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.701017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.594757 (E_RNA) where: Base-Base interactions energy: -287.655 where: short stacking energy: -103.766 Base-Backbone interact. energy: -0.162 local terms energy: -111.989498 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -26.613 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -473.324350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.324350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.397622 (E_RNA) where: Base-Base interactions energy: -341.314 where: short stacking energy: -130.653 Base-Backbone interact. energy: -0.344 local terms energy: -134.739825 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 3.073 (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: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -370.695175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.695175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.155642 (E_RNA) where: Base-Base interactions energy: -278.988 where: short stacking energy: -106.405 Base-Backbone interact. energy: -0.821 local terms energy: -103.382753 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 12.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -463.282922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.282922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.837528 (E_RNA) where: Base-Base interactions energy: -338.583 where: short stacking energy: -132.050 Base-Backbone interact. energy: -0.386 local terms energy: -130.868704 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -404.634682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.634682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.999042 (E_RNA) where: Base-Base interactions energy: -284.934 where: short stacking energy: -113.130 Base-Backbone interact. energy: -1.589 local terms energy: -127.475425 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -517.816850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.816850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.817088 (E_RNA) where: Base-Base interactions energy: -389.213 where: short stacking energy: -137.275 Base-Backbone interact. energy: -0.440 local terms energy: -136.163361 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -513.769842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.769842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.557720 (E_RNA) where: Base-Base interactions energy: -378.298 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.825 local terms energy: -138.434955 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -446.546442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.546442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.057066 (E_RNA) where: Base-Base interactions energy: -324.047 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.880 local terms energy: -129.470399 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -481.936589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.936589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031288 (E_RNA) where: Base-Base interactions energy: -349.923 where: short stacking energy: -127.483 Base-Backbone interact. energy: -0.218 local terms energy: -135.890199 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -440.101077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.101077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.947427 (E_RNA) where: Base-Base interactions energy: -322.015 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.421 local terms energy: -131.511519 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 13.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -482.108282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.108282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.141852 (E_RNA) where: Base-Base interactions energy: -345.956 where: short stacking energy: -128.618 Base-Backbone interact. energy: -0.163 local terms energy: -145.022972 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 9.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -399.676041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.676041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.071687 (E_RNA) where: Base-Base interactions energy: -288.127 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.652 local terms energy: -119.292561 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 8.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -519.941781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.941781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.350616 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -145.571 Base-Backbone interact. energy: -0.148 local terms energy: -129.528634 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -400.946485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.409145 (E_RNA) where: Base-Base interactions energy: -291.604 where: short stacking energy: -115.962 Base-Backbone interact. energy: -0.078 local terms energy: -117.727211 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 8.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -443.125534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.125534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.178997 (E_RNA) where: Base-Base interactions energy: -317.893 where: short stacking energy: -116.930 Base-Backbone interact. energy: 3.419 local terms energy: -134.705027 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -523.834232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.834232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.668630 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -142.481 Base-Backbone interact. energy: 0.636 local terms energy: -143.534821 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -517.922089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.922089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.234675 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -145.815 Base-Backbone interact. energy: 0.892 local terms energy: -145.276737 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -473.315661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.315661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.858102 (E_RNA) where: Base-Base interactions energy: -346.994 where: short stacking energy: -128.908 Base-Backbone interact. energy: -0.167 local terms energy: -130.697379 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -32.963 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -453.146681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.146681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.398348 (E_RNA) where: Base-Base interactions energy: -334.939 where: short stacking energy: -121.135 Base-Backbone interact. energy: 1.900 local terms energy: -124.359892 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -26.371 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: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -495.640488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.640488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.730611 (E_RNA) where: Base-Base interactions energy: -361.761 where: short stacking energy: -136.324 Base-Backbone interact. energy: 0.880 local terms energy: -137.849597 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -434.854073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.854073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.222507 (E_RNA) where: Base-Base interactions energy: -333.659 where: short stacking energy: -118.233 Base-Backbone interact. energy: -0.503 local terms energy: -109.060547 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 8.368 (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: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -555.990036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.990036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239851 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.015 local terms energy: -139.345442 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -402.877157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.877157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.055077 (E_RNA) where: Base-Base interactions energy: -304.505 where: short stacking energy: -108.836 Base-Backbone interact. energy: 3.253 local terms energy: -108.803342 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -456.670345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.670345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.591618 (E_RNA) where: Base-Base interactions energy: -337.764 where: short stacking energy: -126.563 Base-Backbone interact. energy: -0.143 local terms energy: -127.684476 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 8.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -434.778377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.778377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.339016 (E_RNA) where: Base-Base interactions energy: -313.760 where: short stacking energy: -116.801 Base-Backbone interact. energy: 1.481 local terms energy: -128.059661 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -526.141550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.141550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427571 (E_RNA) where: Base-Base interactions energy: -391.258 where: short stacking energy: -142.212 Base-Backbone interact. energy: -0.838 local terms energy: -139.830619 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -521.366293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.366293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.173344 (E_RNA) where: Base-Base interactions energy: -377.509 where: short stacking energy: -146.059 Base-Backbone interact. energy: -0.728 local terms energy: -151.936315 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -37.809 Dist. restrs. and SS energy: 8.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -493.618417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.618417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.855659 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -130.612 Base-Backbone interact. energy: -0.061 local terms energy: -127.677087 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 2.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -532.516186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.516186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516576 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -143.624 Base-Backbone interact. energy: -0.582 local terms energy: -147.567893 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -448.144334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.144334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.626858 (E_RNA) where: Base-Base interactions energy: -327.465 where: short stacking energy: -121.359 Base-Backbone interact. energy: -1.344 local terms energy: -128.136836 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 8.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -562.830169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.008951 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.019 local terms energy: -139.562650 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -48.648 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -429.141719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.141719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.444136 (E_RNA) where: Base-Base interactions energy: -318.430 where: short stacking energy: -119.402 Base-Backbone interact. energy: -0.717 local terms energy: -119.296624 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -470.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.790667 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.180 local terms energy: -108.965372 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -397.500620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.500620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.038030 (E_RNA) where: Base-Base interactions energy: -294.628 where: short stacking energy: -105.288 Base-Backbone interact. energy: -0.265 local terms energy: -108.144681 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 5.537 (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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -450.543409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.543409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.987342 (E_RNA) where: Base-Base interactions energy: -332.245 where: short stacking energy: -123.118 Base-Backbone interact. energy: -0.099 local terms energy: -125.643916 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -535.172183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.172183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.028946 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -140.551 Base-Backbone interact. energy: -0.512 local terms energy: -139.959044 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -38.605 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -521.445004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.445004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.320095 (E_RNA) where: Base-Base interactions energy: -384.540 where: short stacking energy: -148.601 Base-Backbone interact. energy: -0.662 local terms energy: -143.118088 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -544.728467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.728467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.040235 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.005 local terms energy: -146.297543 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -43.360 Dist. restrs. and SS energy: 5.312 (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: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -478.605106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.605106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.640254 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -126.249 Base-Backbone interact. energy: -0.179 local terms energy: -126.711077 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -580.542104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.542104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653238 (E_RNA) where: Base-Base interactions energy: -428.799 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.001 local terms energy: -152.947512 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -444.784671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.784671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.977967 (E_RNA) where: Base-Base interactions energy: -307.244 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.636 local terms energy: -147.097544 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 10.193 (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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -487.900836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.900836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.812530 (E_RNA) where: Base-Base interactions energy: -359.113 where: short stacking energy: -129.692 Base-Backbone interact. energy: -0.045 local terms energy: -133.655096 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -474.000475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.000475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.621643 (E_RNA) where: Base-Base interactions energy: -359.744 where: short stacking energy: -132.061 Base-Backbone interact. energy: 1.601 local terms energy: -122.186902 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -525.347229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.347229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.346917 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -134.049 Base-Backbone interact. energy: -0.170 local terms energy: -143.636391 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -31.688 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -44.150 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: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -411.815282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.815282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.302284 (E_RNA) where: Base-Base interactions energy: -304.940 where: short stacking energy: -112.467 Base-Backbone interact. energy: 2.869 local terms energy: -118.231036 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -28.722 Dist. restrs. and SS energy: 8.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -538.688614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.721599 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.937 local terms energy: -145.312753 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -37.439 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: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -551.392310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628666 (E_RNA) where: Base-Base interactions energy: -394.070 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.218 local terms energy: -161.340878 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -533.619476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.619476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240032 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -143.234 Base-Backbone interact. energy: 1.201 local terms energy: -147.939067 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -581.213848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.213848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.568383 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.008 local terms energy: -150.081978 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -470.262724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.262724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.043793 (E_RNA) where: Base-Base interactions energy: -355.457 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.062 local terms energy: -117.525046 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -507.127665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.127665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.692663 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.095 local terms energy: -141.259135 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -429.937443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.937443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.168363 (E_RNA) where: Base-Base interactions energy: -330.398 where: short stacking energy: -113.473 Base-Backbone interact. energy: -1.250 local terms energy: -104.520407 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -557.640648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.640648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.024999 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.002 local terms energy: -146.169036 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -478.039588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.039588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.070647 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -124.130 Base-Backbone interact. energy: -0.406 local terms energy: -122.113257 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 5.031 (S_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: 13 Temperature: 1.350000 Total energy: -407.891862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.891862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.791112 (E_RNA) where: Base-Base interactions energy: -304.072 where: short stacking energy: -106.297 Base-Backbone interact. energy: -1.065 local terms energy: -107.654098 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -560.765343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.765343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746979 (E_RNA) where: Base-Base interactions energy: -408.211 where: short stacking energy: -151.988 Base-Backbone interact. energy: 0.967 local terms energy: -158.503385 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 4.982 (S_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: 14 Temperature: 0.950000 Total energy: -530.667045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.667045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.925636 (E_RNA) where: Base-Base interactions energy: -392.440 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.569 local terms energy: -144.916494 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 7.259 (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: 14 Temperature: 1.000000 Total energy: -587.980624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.980624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.076877 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -162.244 Base-Backbone interact. energy: -0.001 local terms energy: -165.927886 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -47.672 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: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -503.691914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.691914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.540484 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -141.711 Base-Backbone interact. energy: -0.318 local terms energy: -137.359643 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -520.743772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.348630 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -145.469 Base-Backbone interact. energy: -0.156 local terms energy: -141.658520 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -39.279 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: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -465.344757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.344757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.838287 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -124.110 Base-Backbone interact. energy: -0.025 local terms energy: -120.984939 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -555.726489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.935870 (E_RNA) where: Base-Base interactions energy: -412.876 where: short stacking energy: -156.176 Base-Backbone interact. energy: 0.038 local terms energy: -144.097839 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -433.007310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.007310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.373366 (E_RNA) where: Base-Base interactions energy: -320.759 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.458 local terms energy: -120.156472 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 8.366 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -470.377744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.377744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.247101 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -127.885 Base-Backbone interact. energy: -0.380 local terms energy: -112.391589 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -411.842855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.842855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.885447 (E_RNA) where: Base-Base interactions energy: -299.568 where: short stacking energy: -113.574 Base-Backbone interact. energy: 0.984 local terms energy: -122.301611 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 9.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -553.360485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.489776 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -153.263 Base-Backbone interact. energy: 0.833 local terms energy: -153.661722 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -597.332794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.332794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.482084 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.165 local terms energy: -159.079740 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -511.342861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.342861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199950 (E_RNA) where: Base-Base interactions energy: -375.443 where: short stacking energy: -145.665 Base-Backbone interact. energy: -1.143 local terms energy: -142.613734 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -526.184911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.732122 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.024 local terms energy: -137.856140 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -41.881 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: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -509.732321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.732321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.447683 (E_RNA) where: Base-Base interactions energy: -377.803 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.500 local terms energy: -139.143792 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -568.940869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.940869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221477 (E_RNA) where: Base-Base interactions energy: -417.766 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.027 local terms energy: -151.517957 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -456.322197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.322197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.447573 (E_RNA) where: Base-Base interactions energy: -334.687 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.155 local terms energy: -127.605670 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -471.624521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.624521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.997695 (E_RNA) where: Base-Base interactions energy: -348.494 where: short stacking energy: -133.329 Base-Backbone interact. energy: -0.821 local terms energy: -129.860089 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -33.623 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -453.530785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.530785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.227006 (E_RNA) where: Base-Base interactions energy: -336.896 where: short stacking energy: -130.120 Base-Backbone interact. energy: 1.422 local terms energy: -124.234837 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 5.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -418.130504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.130504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.464814 (E_RNA) where: Base-Base interactions energy: -302.946 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.009 local terms energy: -119.509344 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -601.699023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818526 (E_RNA) where: Base-Base interactions energy: -437.485 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.002 local terms energy: -164.491226 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -548.170568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.051965 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -151.517 Base-Backbone interact. energy: 0.393 local terms energy: -151.659184 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -529.773054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.773054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626722 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.491 local terms energy: -140.297535 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -493.517424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.080101 (E_RNA) where: Base-Base interactions energy: -370.654 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.624 local terms energy: -126.801422 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -584.928590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.216173 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.003 local terms energy: -160.053055 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.106 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -491.424747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.424747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.914209 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -136.984 Base-Backbone interact. energy: 0.306 local terms energy: -126.170048 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -474.680824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.680824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.821839 (E_RNA) where: Base-Base interactions energy: -362.767 where: short stacking energy: -124.649 Base-Backbone interact. energy: -0.029 local terms energy: -119.269144 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -453.965752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.965752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.035308 (E_RNA) where: Base-Base interactions energy: -334.160 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.124 local terms energy: -124.751676 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -435.013319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.013319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.051199 (E_RNA) where: Base-Base interactions energy: -329.342 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.726 local terms energy: -111.982859 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -406.404615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.404615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.230586 (E_RNA) where: Base-Base interactions energy: -310.222 where: short stacking energy: -114.904 Base-Backbone interact. energy: 0.064 local terms energy: -104.072936 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -608.426214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.426214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.683115 (E_RNA) where: Base-Base interactions energy: -442.668 where: short stacking energy: -172.304 Base-Backbone interact. energy: -0.242 local terms energy: -166.270431 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -558.596528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.596528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.656857 (E_RNA) where: Base-Base interactions energy: -406.423 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.105 local terms energy: -154.129215 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -539.594958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.594958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.656092 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -140.759 Base-Backbone interact. energy: 0.102 local terms energy: -161.845980 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -34.225 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 4.061 (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: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -597.692004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.692004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.994223 (E_RNA) where: Base-Base interactions energy: -434.791 where: short stacking energy: -170.366 Base-Backbone interact. energy: -0.000 local terms energy: -163.203226 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -51.136 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -492.446969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.446969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.951808 (E_RNA) where: Base-Base interactions energy: -366.037 where: short stacking energy: -132.763 Base-Backbone interact. energy: -0.279 local terms energy: -130.636229 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 4.505 (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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -494.361317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.361317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.225524 (E_RNA) where: Base-Base interactions energy: -363.750 where: short stacking energy: -139.249 Base-Backbone interact. energy: -1.351 local terms energy: -137.124862 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 7.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -469.802488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.802488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.256869 (E_RNA) where: Base-Base interactions energy: -343.958 where: short stacking energy: -125.988 Base-Backbone interact. energy: -0.511 local terms energy: -130.788039 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -435.633604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.633604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.840003 (E_RNA) where: Base-Base interactions energy: -319.510 where: short stacking energy: -114.857 Base-Backbone interact. energy: -0.121 local terms energy: -123.208971 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 7.206 (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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -431.949362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.949362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.038566 (E_RNA) where: Base-Base interactions energy: -318.268 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.594 local terms energy: -121.176705 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -405.556741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.556741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.665189 (E_RNA) where: Base-Base interactions energy: -307.478 where: short stacking energy: -112.482 Base-Backbone interact. energy: -0.414 local terms energy: -103.772452 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -601.686055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.686055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.175702 (E_RNA) where: Base-Base interactions energy: -432.709 where: short stacking energy: -168.418 Base-Backbone interact. energy: -0.014 local terms energy: -170.593317 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -563.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014943 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.007 local terms energy: -154.515840 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -43.992 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -599.958048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.958048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.134691 (E_RNA) where: Base-Base interactions energy: -437.035 where: short stacking energy: -165.530 Base-Backbone interact. energy: -0.001 local terms energy: -163.098497 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -49.680 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -547.172179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.049033 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -153.899 Base-Backbone interact. energy: -0.043 local terms energy: -159.389381 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -509.113422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.113422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.759745 (E_RNA) where: Base-Base interactions energy: -371.001 where: short stacking energy: -139.139 Base-Backbone interact. energy: 0.982 local terms energy: -145.741389 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -477.006312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.312964 (E_RNA) where: Base-Base interactions energy: -351.610 where: short stacking energy: -132.146 Base-Backbone interact. energy: -0.332 local terms energy: -132.371255 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 7.307 (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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -450.334670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.334670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.563273 (E_RNA) where: Base-Base interactions energy: -343.141 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.238 local terms energy: -116.184524 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 9.229 (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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -454.571530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.571530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.683288 (E_RNA) where: Base-Base interactions energy: -333.769 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.104 local terms energy: -125.810491 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -424.430679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.430679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.820130 (E_RNA) where: Base-Base interactions energy: -319.822 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.680 local terms energy: -110.318036 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -408.108729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.108729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.403017 (E_RNA) where: Base-Base interactions energy: -295.492 where: short stacking energy: -103.349 Base-Backbone interact. energy: -0.152 local terms energy: -115.759975 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -608.173202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304598 (E_RNA) where: Base-Base interactions energy: -438.697 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.001 local terms energy: -171.124825 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -598.287577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.287577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.603869 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.000 local terms energy: -163.862512 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.889 tors. eta vs tors. theta energy: -50.975 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: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -558.274158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800083 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.032 local terms energy: -155.301460 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -573.311839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.311839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.566393 (E_RNA) where: Base-Base interactions energy: -417.139 where: short stacking energy: -163.379 Base-Backbone interact. energy: -0.247 local terms energy: -156.179590 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -507.644436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.644436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.658146 (E_RNA) where: Base-Base interactions energy: -376.228 where: short stacking energy: -139.500 Base-Backbone interact. energy: 0.667 local terms energy: -136.097774 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -483.965628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.965628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.016739 (E_RNA) where: Base-Base interactions energy: -356.788 where: short stacking energy: -135.101 Base-Backbone interact. energy: -0.724 local terms energy: -131.505087 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 5.051 (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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -445.355948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.355948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.686447 (E_RNA) where: Base-Base interactions energy: -328.883 where: short stacking energy: -114.604 Base-Backbone interact. energy: 1.681 local terms energy: -124.483722 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -32.339 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -431.314288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.314288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.906058 (E_RNA) where: Base-Base interactions energy: -310.625 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.348 local terms energy: -130.932558 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 10.592 (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: 19 Temperature: 1.300000 Total energy: -442.970061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.970061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.347273 (E_RNA) where: Base-Base interactions energy: -326.937 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.276 local terms energy: -125.134711 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 9.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -427.090093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.090093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.234547 (E_RNA) where: Base-Base interactions energy: -313.404 where: short stacking energy: -104.699 Base-Backbone interact. energy: -1.213 local terms energy: -117.617445 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 5.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -608.352169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.352169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489072 (E_RNA) where: Base-Base interactions energy: -438.678 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.041 local terms energy: -169.770248 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -52.610 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: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -601.437788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.437788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.642283 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -168.698 Base-Backbone interact. energy: 0.073 local terms energy: -162.849231 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -587.688701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984879 (E_RNA) where: Base-Base interactions energy: -426.013 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.004 local terms energy: -161.967412 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -563.054057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.054057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.297743 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.004 local terms energy: -150.715254 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -493.232211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.232211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.998149 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -127.006 Base-Backbone interact. energy: -0.360 local terms energy: -135.633734 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -519.922263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.922263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.110609 (E_RNA) where: Base-Base interactions energy: -391.770 where: short stacking energy: -143.527 Base-Backbone interact. energy: 0.448 local terms energy: -130.788489 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -457.995108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.995108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.611564 (E_RNA) where: Base-Base interactions energy: -343.070 where: short stacking energy: -134.452 Base-Backbone interact. energy: -0.562 local terms energy: -128.980116 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 14.616 (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: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -422.509986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.509986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.857784 (E_RNA) where: Base-Base interactions energy: -317.733 where: short stacking energy: -118.583 Base-Backbone interact. energy: -1.280 local terms energy: -112.844479 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -416.387895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.387895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.464129 (E_RNA) where: Base-Base interactions energy: -312.657 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.759 local terms energy: -108.048157 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -24.668 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: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -451.133049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.133049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.463376 (E_RNA) where: Base-Base interactions energy: -342.399 where: short stacking energy: -132.284 Base-Backbone interact. energy: -1.785 local terms energy: -116.395514 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -601.694216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.694216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.959896 (E_RNA) where: Base-Base interactions energy: -438.228 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -163.731000 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -51.979 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -602.639757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.639757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.983180 (E_RNA) where: Base-Base interactions energy: -435.645 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.001 local terms energy: -167.616710 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -598.415982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.658067 (E_RNA) where: Base-Base interactions energy: -434.023 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.001 local terms energy: -164.634405 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -50.131 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: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -517.315719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.315719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.624097 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -146.594 Base-Backbone interact. energy: -0.667 local terms energy: -133.236200 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -558.233442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.233442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552270 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.007 local terms energy: -152.643479 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -499.406008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.471306 (E_RNA) where: Base-Base interactions energy: -368.177 where: short stacking energy: -143.629 Base-Backbone interact. energy: -0.494 local terms energy: -140.801174 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 10.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -459.374621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.374621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.655998 (E_RNA) where: Base-Base interactions energy: -336.292 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.753 local terms energy: -130.611008 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -417.053878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.053878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.373477 (E_RNA) where: Base-Base interactions energy: -305.068 where: short stacking energy: -105.422 Base-Backbone interact. energy: 0.766 local terms energy: -120.071610 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -411.579450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.579450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.344722 (E_RNA) where: Base-Base interactions energy: -299.864 where: short stacking energy: -110.837 Base-Backbone interact. energy: -0.265 local terms energy: -116.215603 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -448.602783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.602783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.730992 (E_RNA) where: Base-Base interactions energy: -340.986 where: short stacking energy: -130.242 Base-Backbone interact. energy: -0.746 local terms energy: -115.966552 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -605.283739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.283739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.665551 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.183 local terms energy: -165.000648 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -599.103644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742675 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -171.238 Base-Backbone interact. energy: -0.006 local terms energy: -164.902322 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -592.400968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.400968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.868108 (E_RNA) where: Base-Base interactions energy: -430.522 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.246 local terms energy: -162.099732 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -48.018 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: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -527.211147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.211147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.897321 (E_RNA) where: Base-Base interactions energy: -394.771 where: short stacking energy: -142.210 Base-Backbone interact. energy: -0.542 local terms energy: -141.583778 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 9.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -557.892089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.892089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.417947 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.445 local terms energy: -146.578300 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -45.084 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -503.568804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.568804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.841722 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -144.408 Base-Backbone interact. energy: -0.234 local terms energy: -132.424082 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -453.448809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.448809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.070484 (E_RNA) where: Base-Base interactions energy: -336.432 where: short stacking energy: -128.490 Base-Backbone interact. energy: -0.941 local terms energy: -125.698098 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 9.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -404.928511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.928511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.123608 (E_RNA) where: Base-Base interactions energy: -287.865 where: short stacking energy: -109.647 Base-Backbone interact. energy: -0.226 local terms energy: -124.031839 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 7.195 (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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -433.072346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.072346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.032072 (E_RNA) where: Base-Base interactions energy: -315.753 where: short stacking energy: -106.673 Base-Backbone interact. energy: -0.087 local terms energy: -124.192329 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -419.248995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.248995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.871316 (E_RNA) where: Base-Base interactions energy: -306.325 where: short stacking energy: -110.630 Base-Backbone interact. energy: 1.579 local terms energy: -119.125413 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -609.493082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.493082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.737349 (E_RNA) where: Base-Base interactions energy: -440.459 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.011 local terms energy: -169.268222 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -53.850 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -597.886416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.006607 (E_RNA) where: Base-Base interactions energy: -433.555 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.001 local terms energy: -164.450702 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -50.833 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: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -591.847082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.847082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026587 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.023 local terms energy: -159.438835 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -50.890 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -524.401371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.838486 (E_RNA) where: Base-Base interactions energy: -386.755 where: short stacking energy: -144.848 Base-Backbone interact. energy: -1.066 local terms energy: -141.016820 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -553.950273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.950273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140006 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.199 local terms energy: -144.034690 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -505.512851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.512851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.288229 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.224 local terms energy: -135.918351 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -40.427 Dist. restrs. and SS energy: 6.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -457.995109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.995109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.007768 (E_RNA) where: Base-Base interactions energy: -345.393 where: short stacking energy: -130.518 Base-Backbone interact. energy: 0.894 local terms energy: -121.508518 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 8.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -451.878174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.878174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.257364 (E_RNA) where: Base-Base interactions energy: -334.783 where: short stacking energy: -127.980 Base-Backbone interact. energy: -1.987 local terms energy: -121.486577 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 6.379 (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: 23 Temperature: 1.300000 Total energy: -393.908726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.908726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.012646 (E_RNA) where: Base-Base interactions energy: -288.290 where: short stacking energy: -94.951 Base-Backbone interact. energy: 0.549 local terms energy: -113.271047 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -425.742215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.742215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.732293 (E_RNA) where: Base-Base interactions energy: -321.292 where: short stacking energy: -118.158 Base-Backbone interact. energy: -0.018 local terms energy: -107.421891 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -605.695454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.695454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.059253 (E_RNA) where: Base-Base interactions energy: -429.103 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.002 local terms energy: -176.954939 where: bonds (distance) C4'-P energy: -30.584 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -36.977 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -604.987014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.987014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.303593 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -173.122 Base-Backbone interact. energy: -0.001 local terms energy: -160.856521 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -51.806 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -583.168000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846749 (E_RNA) where: Base-Base interactions energy: -426.533 where: short stacking energy: -165.125 Base-Backbone interact. energy: -0.001 local terms energy: -158.791053 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -517.499334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.499334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093313 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -143.263 Base-Backbone interact. energy: 0.353 local terms energy: -132.195891 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -558.395925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.395925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.664260 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.002 local terms energy: -149.491729 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -45.634 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: 24 Temperature: 1.150000 Total energy: -504.865208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.865208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.720017 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.723 local terms energy: -144.012158 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 8.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -476.427364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.427364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.793437 (E_RNA) where: Base-Base interactions energy: -349.030 where: short stacking energy: -127.025 Base-Backbone interact. energy: -1.283 local terms energy: -129.479849 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -454.039936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.039936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.746301 (E_RNA) where: Base-Base interactions energy: -339.881 where: short stacking energy: -125.150 Base-Backbone interact. energy: 1.571 local terms energy: -118.435721 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -421.566692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.566692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.232057 (E_RNA) where: Base-Base interactions energy: -321.161 where: short stacking energy: -117.041 Base-Backbone interact. energy: 0.357 local terms energy: -108.427704 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -380.263889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.263889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.566747 (E_RNA) where: Base-Base interactions energy: -279.923 where: short stacking energy: -101.510 Base-Backbone interact. energy: 1.413 local terms energy: -112.057380 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 10.303 (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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -599.423365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.423365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.706858 (E_RNA) where: Base-Base interactions energy: -437.277 where: short stacking energy: -168.209 Base-Backbone interact. energy: -0.002 local terms energy: -162.785376 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -601.767109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.767109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.272208 (E_RNA) where: Base-Base interactions energy: -435.738 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.001 local terms energy: -166.533529 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -598.534795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.762813 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.018 local terms energy: -171.131652 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -573.124085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.447138 (E_RNA) where: Base-Base interactions energy: -423.901 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.004 local terms energy: -149.542256 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -505.003541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.987788 (E_RNA) where: Base-Base interactions energy: -371.861 where: short stacking energy: -145.460 Base-Backbone interact. energy: -0.579 local terms energy: -138.547964 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -479.736809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.736809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.419059 (E_RNA) where: Base-Base interactions energy: -350.194 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.513 local terms energy: -136.711844 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 7.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -486.538483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.538483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.573554 (E_RNA) where: Base-Base interactions energy: -357.162 where: short stacking energy: -129.855 Base-Backbone interact. energy: -0.150 local terms energy: -136.262042 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -464.461169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.461169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.260903 (E_RNA) where: Base-Base interactions energy: -348.675 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.591 local terms energy: -119.995603 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -34.718 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -419.957469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.957469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.647300 (E_RNA) where: Base-Base interactions energy: -321.369 where: short stacking energy: -116.488 Base-Backbone interact. energy: 3.017 local terms energy: -109.295132 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 7.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -376.382879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.382879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.465578 (E_RNA) where: Base-Base interactions energy: -278.668 where: short stacking energy: -94.937 Base-Backbone interact. energy: -1.195 local terms energy: -104.601878 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 8.083 (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: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -601.514435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.514435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.902161 (E_RNA) where: Base-Base interactions energy: -434.618 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.003 local terms energy: -167.281816 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -600.949335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.949335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.271916 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.239 local terms energy: -167.693859 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -582.264191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712064 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.002 local terms energy: -156.716382 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -46.699 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: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -576.891516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.891516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.016084 (E_RNA) where: Base-Base interactions energy: -426.159 where: short stacking energy: -163.040 Base-Backbone interact. energy: -0.001 local terms energy: -150.856951 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.739 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: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -486.386946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.386946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.203566 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -130.486 Base-Backbone interact. energy: -0.798 local terms energy: -149.366859 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 12.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -508.805450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.805450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.569585 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -136.778 Base-Backbone interact. energy: -0.373 local terms energy: -130.568922 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -483.724022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.724022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.744809 (E_RNA) where: Base-Base interactions energy: -362.723 where: short stacking energy: -134.932 Base-Backbone interact. energy: -0.488 local terms energy: -124.533339 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -455.614902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.614902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.153619 (E_RNA) where: Base-Base interactions energy: -345.351 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.502 local terms energy: -123.671284 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.006 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 13.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -427.497920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.497920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.501629 (E_RNA) where: Base-Base interactions energy: -327.776 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.467 local terms energy: -107.258845 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -373.557405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.557405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.316043 (E_RNA) where: Base-Base interactions energy: -279.627 where: short stacking energy: -95.583 Base-Backbone interact. energy: -0.250 local terms energy: -102.439650 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 8.759 (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: 27 Temperature: 0.900000 Total energy: -603.157356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.502229 (E_RNA) where: Base-Base interactions energy: -435.965 where: short stacking energy: -171.391 Base-Backbone interact. energy: 1.542 local terms energy: -169.079174 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -47.932 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: 27 Temperature: 0.950000 Total energy: -592.787042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.787042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049717 (E_RNA) where: Base-Base interactions energy: -438.301 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.001 local terms energy: -155.119369 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -581.296303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.648039 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.001 local terms energy: -160.387863 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -33.361 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -585.397497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779240 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.000 local terms energy: -159.625467 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -481.111018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.111018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.803456 (E_RNA) where: Base-Base interactions energy: -359.055 where: short stacking energy: -139.357 Base-Backbone interact. energy: -1.121 local terms energy: -129.627478 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 8.692 (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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -502.502694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.502694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.180838 (E_RNA) where: Base-Base interactions energy: -374.996 where: short stacking energy: -137.451 Base-Backbone interact. energy: -0.034 local terms energy: -134.150718 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -38.398 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -465.094884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.094884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.964391 (E_RNA) where: Base-Base interactions energy: -341.059 where: short stacking energy: -130.401 Base-Backbone interact. energy: -0.094 local terms energy: -131.810701 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 7.870 (S_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: 27 Temperature: 1.250000 Total energy: -486.871183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.871183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.025210 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.025 local terms energy: -126.135189 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -420.604849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.604849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.936825 (E_RNA) where: Base-Base interactions energy: -310.219 where: short stacking energy: -112.577 Base-Backbone interact. energy: -0.564 local terms energy: -118.154529 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 8.332 (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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -383.889811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.889811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.525940 (E_RNA) where: Base-Base interactions energy: -279.625 where: short stacking energy: -98.752 Base-Backbone interact. energy: 0.490 local terms energy: -113.391144 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 8.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -603.316691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.501162 (E_RNA) where: Base-Base interactions energy: -443.273 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.000 local terms energy: -160.227666 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -51.997 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -602.585413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.585413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.603544 (E_RNA) where: Base-Base interactions energy: -442.828 where: short stacking energy: -170.613 Base-Backbone interact. energy: -0.006 local terms energy: -159.820744 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -588.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.413438 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -153.235662 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -572.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.612913 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.051 local terms energy: -148.329244 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -46.093 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -496.029513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.029513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.342558 (E_RNA) where: Base-Base interactions energy: -366.197 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.253 local terms energy: -134.892501 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -41.200 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -487.168904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.168904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331086 (E_RNA) where: Base-Base interactions energy: -359.574 where: short stacking energy: -133.840 Base-Backbone interact. energy: -0.610 local terms energy: -135.147623 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -488.030278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.030278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.661198 (E_RNA) where: Base-Base interactions energy: -362.502 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.213 local terms energy: -128.946728 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -34.862 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -467.068268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.068268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.743717 (E_RNA) where: Base-Base interactions energy: -352.478 where: short stacking energy: -131.029 Base-Backbone interact. energy: -0.181 local terms energy: -121.084891 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 6.675 (S_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: 28 Temperature: 1.300000 Total energy: -406.945996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.945996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.326462 (E_RNA) where: Base-Base interactions energy: -293.089 where: short stacking energy: -97.933 Base-Backbone interact. energy: -1.380 local terms energy: -117.857338 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 5.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -474.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.850670 (E_RNA) where: Base-Base interactions energy: -343.702 where: short stacking energy: -136.392 Base-Backbone interact. energy: 0.067 local terms energy: -133.215210 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -606.671423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979509 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.003 local terms energy: -171.691869 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -600.412812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.586367 (E_RNA) where: Base-Base interactions energy: -441.058 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.017 local terms energy: -159.511391 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -591.565729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.565729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.808285 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -159.296432 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -574.629558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.629558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777825 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.289 local terms energy: -144.864456 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -511.250706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.250706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.086099 (E_RNA) where: Base-Base interactions energy: -383.342 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.887 local terms energy: -135.856940 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 8.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -492.186314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.186314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.082127 (E_RNA) where: Base-Base interactions energy: -364.304 where: short stacking energy: -125.162 Base-Backbone interact. energy: -0.192 local terms energy: -128.585754 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -35.845 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: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -469.248238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.248238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.589288 (E_RNA) where: Base-Base interactions energy: -350.525 where: short stacking energy: -123.093 Base-Backbone interact. energy: -2.203 local terms energy: -121.860979 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 5.341 (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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -466.809376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.809376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.013474 (E_RNA) where: Base-Base interactions energy: -341.236 where: short stacking energy: -127.677 Base-Backbone interact. energy: 0.540 local terms energy: -135.317306 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -416.553005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.553005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.179065 (E_RNA) where: Base-Base interactions energy: -307.256 where: short stacking energy: -119.383 Base-Backbone interact. energy: 5.314 local terms energy: -123.237975 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 8.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -486.725133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.007900 (E_RNA) where: Base-Base interactions energy: -367.826 where: short stacking energy: -139.680 Base-Backbone interact. energy: 0.239 local terms energy: -124.421705 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 5.283 (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: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -604.922760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.922760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.207158 (E_RNA) where: Base-Base interactions energy: -451.983 where: short stacking energy: -173.755 Base-Backbone interact. energy: -0.004 local terms energy: -153.220395 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.612 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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -598.835278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.835278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.143370 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.002 local terms energy: -168.310655 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -585.827393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.827393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.118203 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -161.639876 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -577.835688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.835688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.104939 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.001 local terms energy: -157.330924 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -501.553974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.727652 (E_RNA) where: Base-Base interactions energy: -383.753 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.285 local terms energy: -118.689591 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -493.751544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.751544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.574644 (E_RNA) where: Base-Base interactions energy: -362.952 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.641 local terms energy: -138.981318 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 8.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -491.425194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.425194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.138760 (E_RNA) where: Base-Base interactions energy: -368.266 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.141 local terms energy: -126.731769 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -35.239 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -453.000045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.000045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.485180 (E_RNA) where: Base-Base interactions energy: -337.441 where: short stacking energy: -124.568 Base-Backbone interact. energy: -1.065 local terms energy: -124.979603 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -35.037 Dist. restrs. and SS energy: 10.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -485.074120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.074120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.195259 (E_RNA) where: Base-Base interactions energy: -365.803 where: short stacking energy: -131.736 Base-Backbone interact. energy: 0.290 local terms energy: -121.681461 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -413.702505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.702505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.795815 (E_RNA) where: Base-Base interactions energy: -307.636 where: short stacking energy: -99.109 Base-Backbone interact. energy: -0.065 local terms energy: -117.095023 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 11.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -604.635709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.635709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.886859 (E_RNA) where: Base-Base interactions energy: -444.633 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.042 local terms energy: -160.211778 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.419 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: 31 Temperature: 0.950000 Total energy: -603.308563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.308563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.608245 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.240 local terms energy: -163.515852 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -603.123075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.123075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.267407 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.006 local terms energy: -166.450223 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.401 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -576.229182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.365341 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.295 local terms energy: -152.380552 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -46.845 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -510.941482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.941482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171816 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.171 local terms energy: -129.465624 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -487.467801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.467801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.532553 (E_RNA) where: Base-Base interactions energy: -357.901 where: short stacking energy: -138.498 Base-Backbone interact. energy: 0.346 local terms energy: -136.977406 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -472.996582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.996582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.161717 (E_RNA) where: Base-Base interactions energy: -351.117 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.546 local terms energy: -129.498832 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 8.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -503.131633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.131633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.591135 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -134.772 Base-Backbone interact. energy: -0.514 local terms energy: -139.000146 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 3.460 (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: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -450.119308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.119308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689900 (E_RNA) where: Base-Base interactions energy: -343.864 where: short stacking energy: -127.889 Base-Backbone interact. energy: 1.284 local terms energy: -115.464528 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 7.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -413.926324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.926324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.214283 (E_RNA) where: Base-Base interactions energy: -304.588 where: short stacking energy: -103.547 Base-Backbone interact. energy: -0.779 local terms energy: -119.847272 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 11.288 (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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -600.972460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.972460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.079972 (E_RNA) where: Base-Base interactions energy: -445.901 where: short stacking energy: -173.731 Base-Backbone interact. energy: -0.001 local terms energy: -156.878675 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -606.855771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185952 (E_RNA) where: Base-Base interactions energy: -434.697 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.041 local terms energy: -172.447857 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -51.930 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -578.287858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.607720 (E_RNA) where: Base-Base interactions energy: -422.923 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.015 local terms energy: -155.669240 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -584.889635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.889635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.208126 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.001 local terms energy: -154.084331 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -48.985 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -503.815383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.362712 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.707 local terms energy: -130.510381 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -491.211487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.960367 (E_RNA) where: Base-Base interactions energy: -358.989 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.350 local terms energy: -138.621570 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -38.780 Dist. restrs. and SS energy: 6.749 (S_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: 32 Temperature: 1.200000 Total energy: -491.162336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.162336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.079223 (E_RNA) where: Base-Base interactions energy: -354.230 where: short stacking energy: -131.996 Base-Backbone interact. energy: -0.094 local terms energy: -140.754930 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -478.345607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.345607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.880947 (E_RNA) where: Base-Base interactions energy: -359.272 where: short stacking energy: -138.863 Base-Backbone interact. energy: -1.099 local terms energy: -123.509738 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 5.535 (S_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: 32 Temperature: 1.300000 Total energy: -440.902261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.902261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.083893 (E_RNA) where: Base-Base interactions energy: -330.923 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.458 local terms energy: -112.703405 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -402.150526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.150526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.727950 (E_RNA) where: Base-Base interactions energy: -294.581 where: short stacking energy: -107.001 Base-Backbone interact. energy: 0.630 local terms energy: -118.777809 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -28.244 Dist. restrs. and SS energy: 10.577 (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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -601.964238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.964238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.159265 (E_RNA) where: Base-Base interactions energy: -435.557 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.123 local terms energy: -166.504887 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -606.676601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.676601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.739920 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -167.565 Base-Backbone interact. energy: -0.003 local terms energy: -168.832121 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -581.356641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.356641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.465189 (E_RNA) where: Base-Base interactions energy: -425.666 where: short stacking energy: -161.671 Base-Backbone interact. energy: 0.607 local terms energy: -156.405812 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -46.311 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -588.907873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.907873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.412811 (E_RNA) where: Base-Base interactions energy: -421.125 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.003 local terms energy: -168.284228 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -485.935757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.935757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.432399 (E_RNA) where: Base-Base interactions energy: -367.749 where: short stacking energy: -132.881 Base-Backbone interact. energy: -0.102 local terms energy: -120.581575 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -519.788550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.788550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.207314 (E_RNA) where: Base-Base interactions energy: -391.024 where: short stacking energy: -146.829 Base-Backbone interact. energy: -0.122 local terms energy: -131.061379 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -474.962719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.962719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.299932 (E_RNA) where: Base-Base interactions energy: -344.716 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.234 local terms energy: -135.349863 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 5.337 (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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -473.972823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.972823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.922847 (E_RNA) where: Base-Base interactions energy: -342.205 where: short stacking energy: -126.760 Base-Backbone interact. energy: -1.492 local terms energy: -136.226004 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -440.592535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.592535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.308974 (E_RNA) where: Base-Base interactions energy: -333.069 where: short stacking energy: -125.928 Base-Backbone interact. energy: 1.715 local terms energy: -117.955352 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 8.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -402.542931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.542931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.917924 (E_RNA) where: Base-Base interactions energy: -291.571 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.184 local terms energy: -121.163109 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -602.588244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.920776 (E_RNA) where: Base-Base interactions energy: -437.696 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.153 local terms energy: -165.071069 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -591.706070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.706070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.997451 (E_RNA) where: Base-Base interactions energy: -436.884 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.004 local terms energy: -155.349725 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -595.569705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.569705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941461 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.250 local terms energy: -160.428826 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -576.385053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.385053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.688233 (E_RNA) where: Base-Base interactions energy: -419.616 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.000 local terms energy: -157.071610 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -45.468 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -517.418107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.418107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.970782 (E_RNA) where: Base-Base interactions energy: -392.220 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.259 local terms energy: -125.491731 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -502.373508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.373508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.978504 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.220 local terms energy: -134.577332 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -488.517222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.517222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.474519 (E_RNA) where: Base-Base interactions energy: -361.069 where: short stacking energy: -135.950 Base-Backbone interact. energy: -0.008 local terms energy: -137.396912 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 9.957 (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: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -478.387539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.387539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.584897 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -132.340 Base-Backbone interact. energy: -0.567 local terms energy: -124.519697 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -9.661 tors. eta vs tors. theta energy: -35.765 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -446.896688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.896688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.513333 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -131.210 Base-Backbone interact. energy: -0.655 local terms energy: -113.602316 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 9.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -403.451100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.451100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.777107 (E_RNA) where: Base-Base interactions energy: -297.662 where: short stacking energy: -118.622 Base-Backbone interact. energy: 0.403 local terms energy: -114.517834 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -29.648 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -608.630865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.630865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.140938 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.000 local terms energy: -171.980760 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -594.467086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.583021 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.156 local terms energy: -162.089517 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.909 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -590.023758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.023758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.267016 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.246 local terms energy: -160.689345 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -578.899118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.221315 (E_RNA) where: Base-Base interactions energy: -422.349 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.000 local terms energy: -156.871739 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -47.657 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: 35 Temperature: 1.100000 Total energy: -515.752684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.752684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.912854 (E_RNA) where: Base-Base interactions energy: -374.885 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.274 local terms energy: -141.753743 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -492.855757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.855757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.809432 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -137.693 Base-Backbone interact. energy: -1.084 local terms energy: -144.680889 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 10.954 (S_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: 35 Temperature: 1.200000 Total energy: -497.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.212193 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -140.346 Base-Backbone interact. energy: -1.126 local terms energy: -136.644454 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -465.685423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.685423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.047080 (E_RNA) where: Base-Base interactions energy: -335.906 where: short stacking energy: -136.731 Base-Backbone interact. energy: -0.304 local terms energy: -135.837125 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 6.362 (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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -439.740876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.740876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.949808 (E_RNA) where: Base-Base interactions energy: -332.669 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.821 local terms energy: -110.459571 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -428.529824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.529824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.527956 (E_RNA) where: Base-Base interactions energy: -316.787 where: short stacking energy: -116.877 Base-Backbone interact. energy: 1.640 local terms energy: -116.380717 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -32.008 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -599.038022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107620 (E_RNA) where: Base-Base interactions energy: -441.828 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.001 local terms energy: -157.279198 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.098 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: 36 Temperature: 0.950000 Total energy: -605.243987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.243987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.304084 (E_RNA) where: Base-Base interactions energy: -440.075 where: short stacking energy: -174.657 Base-Backbone interact. energy: -0.042 local terms energy: -165.187710 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -50.646 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -586.247355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.247355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.900730 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.604 local terms energy: -162.907937 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -571.767051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.767051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121136 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -158.771 Base-Backbone interact. energy: -0.005 local terms energy: -154.573822 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -44.440 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: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -497.034399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.034399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.379438 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -135.067 Base-Backbone interact. energy: -1.054 local terms energy: -135.065270 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -508.785669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.785669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405076 (E_RNA) where: Base-Base interactions energy: -371.559 where: short stacking energy: -130.617 Base-Backbone interact. energy: 2.400 local terms energy: -141.245895 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -490.483226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.483226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.577356 (E_RNA) where: Base-Base interactions energy: -366.574 where: short stacking energy: -135.523 Base-Backbone interact. energy: -0.685 local terms energy: -127.318834 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 4.094 (S_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: -459.620716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.620716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.403223 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.085 local terms energy: -128.516269 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 5.783 (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: 36 Temperature: 1.300000 Total energy: -433.595049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.595049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.770856 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.812 local terms energy: -112.605166 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 7.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -417.825620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.825620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.387564 (E_RNA) where: Base-Base interactions energy: -310.809 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.655 local terms energy: -116.923184 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -610.672922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.672922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.017757 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -174.131 Base-Backbone interact. energy: -0.042 local terms energy: -164.869575 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -52.794 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: 37 Temperature: 0.950000 Total energy: -597.598597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.598597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872277 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.007 local terms energy: -163.507961 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.621 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -586.657274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.905882 (E_RNA) where: Base-Base interactions energy: -433.012 where: short stacking energy: -165.492 Base-Backbone interact. energy: -0.002 local terms energy: -153.891365 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.512 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -575.006459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.006459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415381 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.000 local terms energy: -147.542940 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -506.680789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.680789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452539 (E_RNA) where: Base-Base interactions energy: -384.147 where: short stacking energy: -148.044 Base-Backbone interact. energy: 0.418 local terms energy: -127.724392 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 4.772 (S_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: 37 Temperature: 1.150000 Total energy: -499.760814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.760814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.538661 (E_RNA) where: Base-Base interactions energy: -367.394 where: short stacking energy: -139.743 Base-Backbone interact. energy: 0.053 local terms energy: -136.197696 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -38.595 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -494.794115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.794115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.507219 (E_RNA) where: Base-Base interactions energy: -380.921 where: short stacking energy: -135.956 Base-Backbone interact. energy: 0.709 local terms energy: -119.295327 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -477.991103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.279452 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -128.109 Base-Backbone interact. energy: -0.288 local terms energy: -130.919119 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -424.238598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.238598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.718568 (E_RNA) where: Base-Base interactions energy: -320.956 where: short stacking energy: -122.273 Base-Backbone interact. energy: 1.280 local terms energy: -112.043014 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 7.480 (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: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -433.728664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.728664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.717067 (E_RNA) where: Base-Base interactions energy: -328.674 where: short stacking energy: -127.506 Base-Backbone interact. energy: -1.068 local terms energy: -113.975269 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 9.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -605.485678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.485678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510119 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -172.439 Base-Backbone interact. energy: -0.122 local terms energy: -163.545550 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -596.283972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.283972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.555644 (E_RNA) where: Base-Base interactions energy: -426.726 where: short stacking energy: -167.551 Base-Backbone interact. energy: 0.471 local terms energy: -170.300199 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -574.681378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.681378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.918088 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.001 local terms energy: -155.454503 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -44.657 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -580.318563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938311 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.001 local terms energy: -155.582067 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -48.538 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -511.953814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.953814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.096021 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.129 local terms energy: -137.172660 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 6.142 (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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -495.575657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.575657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.287523 (E_RNA) where: Base-Base interactions energy: -378.180 where: short stacking energy: -130.345 Base-Backbone interact. energy: -2.041 local terms energy: -126.066556 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -507.647381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.647381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.502549 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -144.853 Base-Backbone interact. energy: 0.347 local terms energy: -124.158519 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -485.260936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.260936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.868857 (E_RNA) where: Base-Base interactions energy: -358.392 where: short stacking energy: -129.331 Base-Backbone interact. energy: -0.556 local terms energy: -129.920627 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 3.608 (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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -438.273515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.273515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.477455 (E_RNA) where: Base-Base interactions energy: -323.963 where: short stacking energy: -122.179 Base-Backbone interact. energy: -0.860 local terms energy: -118.654573 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -428.534465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.534465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.388671 (E_RNA) where: Base-Base interactions energy: -324.848 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.846 local terms energy: -115.694137 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 12.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -602.265134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630474 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.000 local terms energy: -171.581023 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -33.014 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -27.462 tors. eta vs tors. theta energy: -52.129 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -573.828859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.949462 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.004 local terms energy: -152.204720 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -47.709 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: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -596.410167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691375 (E_RNA) where: Base-Base interactions energy: -438.475 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.003 local terms energy: -158.213691 where: bonds (distance) C4'-P energy: -31.206 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -49.757 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: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -574.199627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.199627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047030 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.002 local terms energy: -151.629412 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.116 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -508.493953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.493953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.865473 (E_RNA) where: Base-Base interactions energy: -381.264 where: short stacking energy: -141.291 Base-Backbone interact. energy: -0.181 local terms energy: -130.007083 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -520.676599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.676599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956060 (E_RNA) where: Base-Base interactions energy: -375.490 where: short stacking energy: -141.247 Base-Backbone interact. energy: -1.114 local terms energy: -145.351304 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -477.008320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.008320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.105686 (E_RNA) where: Base-Base interactions energy: -347.063 where: short stacking energy: -133.725 Base-Backbone interact. energy: -1.203 local terms energy: -132.839938 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -35.206 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: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -489.031942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.031942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.250342 (E_RNA) where: Base-Base interactions energy: -363.960 where: short stacking energy: -127.514 Base-Backbone interact. energy: -0.324 local terms energy: -125.966748 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -35.245 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -500.532166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.053065 (E_RNA) where: Base-Base interactions energy: -369.590 where: short stacking energy: -130.378 Base-Backbone interact. energy: -0.060 local terms energy: -132.402816 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -397.399411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.399411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.016042 (E_RNA) where: Base-Base interactions energy: -297.948 where: short stacking energy: -106.668 Base-Backbone interact. energy: -0.287 local terms energy: -115.781172 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 16.617 (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: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -596.722938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.722938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.740386 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -170.754 Base-Backbone interact. energy: -0.008 local terms energy: -158.087914 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -592.139454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.261847 (E_RNA) where: Base-Base interactions energy: -425.945 where: short stacking energy: -161.644 Base-Backbone interact. energy: -0.001 local terms energy: -166.315816 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -582.880005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.973790 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -168.678 Base-Backbone interact. energy: -0.001 local terms energy: -150.356721 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.412 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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -586.139598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.139598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.187700 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -153.615546 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -521.112215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.112215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.504152 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.838 local terms energy: -135.977465 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -494.694602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.694602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.621325 (E_RNA) where: Base-Base interactions energy: -375.876 where: short stacking energy: -137.379 Base-Backbone interact. energy: 2.007 local terms energy: -124.752238 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -488.157283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.157283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.548916 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -131.302 Base-Backbone interact. energy: -1.289 local terms energy: -134.603326 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -482.914885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.914885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.198790 (E_RNA) where: Base-Base interactions energy: -349.446 where: short stacking energy: -136.272 Base-Backbone interact. energy: -0.893 local terms energy: -137.859227 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -502.847652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.847652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.779613 (E_RNA) where: Base-Base interactions energy: -369.063 where: short stacking energy: -132.002 Base-Backbone interact. energy: -0.875 local terms energy: -135.842028 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -406.105002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.105002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.986569 (E_RNA) where: Base-Base interactions energy: -289.704 where: short stacking energy: -106.172 Base-Backbone interact. energy: -0.982 local terms energy: -125.300318 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 9.882 (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: 41 Temperature: 0.900000 Total energy: -599.990555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.140962 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.001 local terms energy: -160.592903 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -595.299685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.318698 (E_RNA) where: Base-Base interactions energy: -429.317 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -166.001260 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -586.432912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.432912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535481 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.000 local terms energy: -157.420460 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -599.837402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.837402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344557 (E_RNA) where: Base-Base interactions energy: -436.116 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.078 local terms energy: -164.151103 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -48.764 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -527.829822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.829822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.448762 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -142.533 Base-Backbone interact. energy: 0.156 local terms energy: -134.819085 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -514.455299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.455299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.177639 (E_RNA) where: Base-Base interactions energy: -373.201 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.287 local terms energy: -141.690426 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -486.763421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.763421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.303181 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.564 local terms energy: -135.155964 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 4.540 (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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -498.694993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.694993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.694789 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -137.107 Base-Backbone interact. energy: -0.224 local terms energy: -113.906770 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -471.327650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.327650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.554066 (E_RNA) where: Base-Base interactions energy: -354.641 where: short stacking energy: -131.461 Base-Backbone interact. energy: 1.890 local terms energy: -129.171556 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 10.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -401.666389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.666389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.341946 (E_RNA) where: Base-Base interactions energy: -289.093 where: short stacking energy: -97.846 Base-Backbone interact. energy: 1.375 local terms energy: -122.624540 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 8.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -600.269139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.716874 (E_RNA) where: Base-Base interactions energy: -439.189 where: short stacking energy: -166.540 Base-Backbone interact. energy: 1.163 local terms energy: -162.690487 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -50.417 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: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -595.211728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520112 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.001 local terms energy: -154.794240 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.308 (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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -591.795659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.158706 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -163.676 Base-Backbone interact. energy: 0.269 local terms energy: -159.081611 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -570.890281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.890281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618648 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.240 local terms energy: -146.251800 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.497 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: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -513.888967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.888967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103461 (E_RNA) where: Base-Base interactions energy: -361.588 where: short stacking energy: -132.305 Base-Backbone interact. energy: -0.221 local terms energy: -153.294367 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -526.183842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.183842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.384433 (E_RNA) where: Base-Base interactions energy: -391.199 where: short stacking energy: -143.268 Base-Backbone interact. energy: 0.229 local terms energy: -137.085466 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -509.912559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.912559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.668277 (E_RNA) where: Base-Base interactions energy: -379.399 where: short stacking energy: -143.919 Base-Backbone interact. energy: 1.867 local terms energy: -134.135747 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -489.891182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.891182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.947781 (E_RNA) where: Base-Base interactions energy: -353.684 where: short stacking energy: -124.273 Base-Backbone interact. energy: -0.038 local terms energy: -138.225287 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -469.223056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.561988 (E_RNA) where: Base-Base interactions energy: -346.472 where: short stacking energy: -132.966 Base-Backbone interact. energy: -0.199 local terms energy: -133.003791 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -429.452298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.452298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.366716 (E_RNA) where: Base-Base interactions energy: -323.393 where: short stacking energy: -126.024 Base-Backbone interact. energy: 1.448 local terms energy: -112.421234 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 4.914 (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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -602.899148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.121809 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.001 local terms energy: -164.790225 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -596.052572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.052572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.394107 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.003 local terms energy: -158.503359 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -592.632044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.632044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.899020 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.003 local terms energy: -161.676703 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -25.049 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -574.081483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.793227 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.068 local terms energy: -153.968416 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -513.237703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.237703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.738980 (E_RNA) where: Base-Base interactions energy: -376.488 where: short stacking energy: -138.519 Base-Backbone interact. energy: 0.797 local terms energy: -140.048130 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -513.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576422 (E_RNA) where: Base-Base interactions energy: -385.910 where: short stacking energy: -138.968 Base-Backbone interact. energy: -0.247 local terms energy: -129.419238 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -504.737619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.737619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.936388 (E_RNA) where: Base-Base interactions energy: -380.976 where: short stacking energy: -131.486 Base-Backbone interact. energy: -0.349 local terms energy: -126.032260 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -487.684303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.684303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.117866 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -133.718 Base-Backbone interact. energy: -0.103 local terms energy: -130.031713 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -38.058 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -457.485233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.485233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.463761 (E_RNA) where: Base-Base interactions energy: -337.904 where: short stacking energy: -124.511 Base-Backbone interact. energy: -0.343 local terms energy: -124.216417 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -26.727 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 4.979 (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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -408.479667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.479667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.228960 (E_RNA) where: Base-Base interactions energy: -300.583 where: short stacking energy: -113.955 Base-Backbone interact. energy: -1.578 local terms energy: -116.068220 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 9.749 (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: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -608.793108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.793108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.024472 (E_RNA) where: Base-Base interactions energy: -441.893 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.213 local terms energy: -166.918372 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -50.918 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: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -586.901937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.524060 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.028 local terms energy: -156.253668 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -599.367286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.367286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457168 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.007 local terms energy: -162.535023 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.254 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -577.111385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.218526 (E_RNA) where: Base-Base interactions energy: -443.266 where: short stacking energy: -171.810 Base-Backbone interact. energy: -0.239 local terms energy: -135.029151 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -519.207356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.207356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604580 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.012 local terms energy: -136.904205 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -521.066732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.066732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.800811 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.417 local terms energy: -131.184901 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -511.559692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.477194 (E_RNA) where: Base-Base interactions energy: -374.819 where: short stacking energy: -129.794 Base-Backbone interact. energy: 0.590 local terms energy: -140.247629 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 2.918 (S_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: 44 Temperature: 1.250000 Total energy: -493.975494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.975494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.745953 (E_RNA) where: Base-Base interactions energy: -355.020 where: short stacking energy: -130.814 Base-Backbone interact. energy: -0.228 local terms energy: -141.498009 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -454.990575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.990575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.736225 (E_RNA) where: Base-Base interactions energy: -332.183 where: short stacking energy: -124.331 Base-Backbone interact. energy: -0.289 local terms energy: -132.287030 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 9.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -406.271266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.271266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.244856 (E_RNA) where: Base-Base interactions energy: -292.446 where: short stacking energy: -107.699 Base-Backbone interact. energy: -1.330 local terms energy: -128.468699 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 15.974 (S_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: 45 Temperature: 0.900000 Total energy: -601.760216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.760216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.999658 (E_RNA) where: Base-Base interactions energy: -436.486 where: short stacking energy: -173.451 Base-Backbone interact. energy: -0.238 local terms energy: -165.275861 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -594.735163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795741 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.002 local terms energy: -166.490511 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -584.417231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.417231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697452 (E_RNA) where: Base-Base interactions energy: -425.292 where: short stacking energy: -162.934 Base-Backbone interact. energy: -0.256 local terms energy: -159.148627 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.150 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -581.623475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967643 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.001 local terms energy: -155.275575 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -531.894057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.468212 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.059 local terms energy: -146.421231 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -517.564119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.564119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.238573 (E_RNA) where: Base-Base interactions energy: -381.646 where: short stacking energy: -138.235 Base-Backbone interact. energy: 1.963 local terms energy: -139.555198 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -514.934012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525866 (E_RNA) where: Base-Base interactions energy: -389.251 where: short stacking energy: -138.068 Base-Backbone interact. energy: -0.116 local terms energy: -128.158873 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 2.592 (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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -476.948238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.948238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.103744 (E_RNA) where: Base-Base interactions energy: -351.899 where: short stacking energy: -132.407 Base-Backbone interact. energy: -0.847 local terms energy: -130.357932 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -463.847145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.847145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.184631 (E_RNA) where: Base-Base interactions energy: -352.768 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.319 local terms energy: -114.097841 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -34.411 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: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -426.760260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.760260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.760793 (E_RNA) where: Base-Base interactions energy: -331.481 where: short stacking energy: -119.837 Base-Backbone interact. energy: 0.300 local terms energy: -104.580102 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 9.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -600.930239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.930239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981473 (E_RNA) where: Base-Base interactions energy: -438.530 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.002 local terms energy: -162.449805 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -603.236997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.367552 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -170.033 Base-Backbone interact. energy: -0.239 local terms energy: -160.855379 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.776 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -593.493418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.493418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729847 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -168.463 Base-Backbone interact. energy: -0.157 local terms energy: -155.516268 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -587.045681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.045681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.183011 (E_RNA) where: Base-Base interactions energy: -433.171 where: short stacking energy: -169.187 Base-Backbone interact. energy: -0.001 local terms energy: -154.011534 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -44.993 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -532.542958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.542958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.202721 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -142.035 Base-Backbone interact. energy: 2.341 local terms energy: -147.655963 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -524.786809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.786809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.121997 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.148 local terms energy: -133.598101 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -495.850595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.850595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.078287 (E_RNA) where: Base-Base interactions energy: -370.719 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.402 local terms energy: -125.957081 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -495.242720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.242720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495797 (E_RNA) where: Base-Base interactions energy: -357.263 where: short stacking energy: -130.818 Base-Backbone interact. energy: -1.483 local terms energy: -139.749467 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 3.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -471.170715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.170715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.110778 (E_RNA) where: Base-Base interactions energy: -347.807 where: short stacking energy: -130.779 Base-Backbone interact. energy: -0.144 local terms energy: -128.159286 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -445.884999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.884999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.818990 (E_RNA) where: Base-Base interactions energy: -335.915 where: short stacking energy: -127.068 Base-Backbone interact. energy: -2.173 local terms energy: -118.731473 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 10.934 (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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -603.038635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.038635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.334607 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -171.781 Base-Backbone interact. energy: -0.000 local terms energy: -160.707566 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.959 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: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -592.867269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.867269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.266748 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.041 local terms energy: -154.648613 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -598.918357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.918357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.018090 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.002 local terms energy: -165.362532 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -575.776230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.776230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945116 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -157.400 Base-Backbone interact. energy: -0.293 local terms energy: -152.767754 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -45.713 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -525.724279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.724279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.861474 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -138.298 Base-Backbone interact. energy: 1.046 local terms energy: -149.403563 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -42.882 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -505.712933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.712933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.438079 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.157 local terms energy: -129.645066 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -35.260 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -506.289215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.289215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.929368 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -144.695 Base-Backbone interact. energy: 3.970 local terms energy: -125.880339 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -477.931640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.763649 (E_RNA) where: Base-Base interactions energy: -344.255 where: short stacking energy: -133.423 Base-Backbone interact. energy: -0.263 local terms energy: -136.244855 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -484.631071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.631071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.077798 (E_RNA) where: Base-Base interactions energy: -362.756 where: short stacking energy: -137.322 Base-Backbone interact. energy: 0.671 local terms energy: -124.993078 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -430.065459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.065459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.547032 (E_RNA) where: Base-Base interactions energy: -327.732 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.897 local terms energy: -112.913724 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 10.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -617.093884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.093884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.111406 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.000 local terms energy: -168.904596 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -51.358 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: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -603.318431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.318431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.448166 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -166.663 Base-Backbone interact. energy: -0.284 local terms energy: -167.168832 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.617 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -596.581717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.581717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.698555 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -168.830 Base-Backbone interact. energy: -0.008 local terms energy: -159.994269 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -569.872637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.872637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.948708 (E_RNA) where: Base-Base interactions energy: -425.297 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.002 local terms energy: -145.070356 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -527.788920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.788920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.710615 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -141.817 Base-Backbone interact. energy: 0.477 local terms energy: -140.082106 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -527.597045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.597045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.148373 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -143.720 Base-Backbone interact. energy: 1.757 local terms energy: -136.093897 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -506.882057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.882057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.577897 (E_RNA) where: Base-Base interactions energy: -374.773 where: short stacking energy: -144.219 Base-Backbone interact. energy: 0.214 local terms energy: -134.018967 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -486.911529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.911529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.657443 (E_RNA) where: Base-Base interactions energy: -357.953 where: short stacking energy: -134.072 Base-Backbone interact. energy: -0.939 local terms energy: -131.765140 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 3.746 (S_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: 48 Temperature: 1.300000 Total energy: -456.442050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.442050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.637101 (E_RNA) where: Base-Base interactions energy: -338.929 where: short stacking energy: -116.689 Base-Backbone interact. energy: -1.119 local terms energy: -121.892265 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -35.949 Dist. restrs. and SS energy: 5.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -463.487305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.487305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.663635 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -125.303 Base-Backbone interact. energy: -0.986 local terms energy: -114.362184 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -605.711014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.711014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.774288 (E_RNA) where: Base-Base interactions energy: -438.008 where: short stacking energy: -165.909 Base-Backbone interact. energy: -0.001 local terms energy: -167.765643 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -603.368443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.645192 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.048 local terms energy: -163.975802 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -591.755625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.099289 (E_RNA) where: Base-Base interactions energy: -430.410 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.661 local terms energy: -161.028011 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.348 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -542.779415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158769 (E_RNA) where: Base-Base interactions energy: -401.798 where: short stacking energy: -142.295 Base-Backbone interact. energy: 0.900 local terms energy: -142.260633 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -570.380369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.380369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657185 (E_RNA) where: Base-Base interactions energy: -423.214 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.158 local terms energy: -150.841316 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -500.676551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.676551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.188506 (E_RNA) where: Base-Base interactions energy: -380.365 where: short stacking energy: -143.146 Base-Backbone interact. energy: 0.935 local terms energy: -125.758681 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -500.679927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.523901 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -134.685 Base-Backbone interact. energy: -0.033 local terms energy: -131.526898 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -464.227488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.227488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.214267 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -134.355 Base-Backbone interact. energy: -0.991 local terms energy: -119.059335 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -482.951438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.951438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.177144 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -128.306 Base-Backbone interact. energy: 2.645 local terms energy: -127.964259 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -36.385 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: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -452.101134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.101134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.285993 (E_RNA) where: Base-Base interactions energy: -340.447 where: short stacking energy: -129.563 Base-Backbone interact. energy: -2.663 local terms energy: -115.176031 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -607.766797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.766797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947137 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.000 local terms energy: -169.575804 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -597.765633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.765633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.330865 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.002 local terms energy: -162.213887 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -588.298544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.298544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.557531 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.583 local terms energy: -157.440377 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -520.629565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.629565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.632916 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.862 local terms energy: -136.073384 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -515.487552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.487552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.768097 (E_RNA) where: Base-Base interactions energy: -379.659 where: short stacking energy: -141.115 Base-Backbone interact. energy: -0.321 local terms energy: -135.787361 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -36.788 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: 50 Temperature: 1.150000 Total energy: -554.118140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.572957 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.002 local terms energy: -134.566435 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -44.846 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -494.222406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.222406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.342429 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -131.236 Base-Backbone interact. energy: 0.117 local terms energy: -132.068926 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.055 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: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -475.149710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.149710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.545369 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -126.831 Base-Backbone interact. energy: -0.250 local terms energy: -131.546133 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 7.396 (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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -467.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.592436 (E_RNA) where: Base-Base interactions energy: -340.938 where: short stacking energy: -133.573 Base-Backbone interact. energy: -0.804 local terms energy: -130.850527 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 5.401 (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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -472.231345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.231345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.012007 (E_RNA) where: Base-Base interactions energy: -350.288 where: short stacking energy: -132.569 Base-Backbone interact. energy: 3.048 local terms energy: -127.772610 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -32.774 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -606.095976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.095976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.465769 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.003 local terms energy: -171.694774 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -590.630634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049760 (E_RNA) where: Base-Base interactions energy: -432.838 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.045 local terms energy: -158.779926 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -593.840256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.840256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.052213 (E_RNA) where: Base-Base interactions energy: -430.760 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.001 local terms energy: -163.291853 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -538.027976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.027976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665287 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -139.957 Base-Backbone interact. energy: 1.390 local terms energy: -133.501854 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -36.863 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: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -524.026209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.026209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.072537 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -133.952 Base-Backbone interact. energy: 0.560 local terms energy: -124.788623 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -518.423620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.773898 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -133.452 Base-Backbone interact. energy: -0.035 local terms energy: -147.822952 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -556.893201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216632 (E_RNA) where: Base-Base interactions energy: -417.830 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.001 local terms energy: -140.028110 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -492.349765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.349765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.148509 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -135.824 Base-Backbone interact. energy: -1.458 local terms energy: -128.190177 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -453.138668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.138668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.862940 (E_RNA) where: Base-Base interactions energy: -340.740 where: short stacking energy: -120.837 Base-Backbone interact. energy: 0.837 local terms energy: -119.581075 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -478.743814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.743814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.858119 (E_RNA) where: Base-Base interactions energy: -363.836 where: short stacking energy: -135.604 Base-Backbone interact. energy: -0.162 local terms energy: -116.860208 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -595.730705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.730705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140094 (E_RNA) where: Base-Base interactions energy: -432.928 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.002 local terms energy: -163.210344 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.606 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: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -599.093764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.093764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.190000 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -168.210 Base-Backbone interact. energy: -0.000 local terms energy: -167.929325 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -594.393997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.393997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.705247 (E_RNA) where: Base-Base interactions energy: -435.149 where: short stacking energy: -169.738 Base-Backbone interact. energy: -0.001 local terms energy: -159.555379 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -534.639921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.639921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.262064 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -141.626 Base-Backbone interact. energy: -1.530 local terms energy: -145.136493 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -41.358 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: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -525.508985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.508985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.994179 (E_RNA) where: Base-Base interactions energy: -391.705 where: short stacking energy: -148.504 Base-Backbone interact. energy: -0.382 local terms energy: -134.907180 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -518.907326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.907326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.777557 (E_RNA) where: Base-Base interactions energy: -384.796 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.869 local terms energy: -135.112559 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -557.202358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.447614 (E_RNA) where: Base-Base interactions energy: -409.965 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.001 local terms energy: -147.482217 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -489.374866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.374866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403348 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -136.670 Base-Backbone interact. energy: -0.324 local terms energy: -110.008951 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -40.205 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -462.101705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.101705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.867967 (E_RNA) where: Base-Base interactions energy: -340.453 where: short stacking energy: -120.259 Base-Backbone interact. energy: -0.895 local terms energy: -128.520407 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 7.766 (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: 52 Temperature: 1.350000 Total energy: -421.176335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.176335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.021517 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.580 local terms energy: -115.049646 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -606.270000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.270000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405412 (E_RNA) where: Base-Base interactions energy: -436.358 where: short stacking energy: -171.524 Base-Backbone interact. energy: -0.004 local terms energy: -170.043294 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -591.001039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.201408 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.123 local terms energy: -155.231201 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -46.314 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: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -592.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042355 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.001 local terms energy: -166.305041 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -50.213 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: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -536.964101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.964101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.557940 (E_RNA) where: Base-Base interactions energy: -396.261 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.908 local terms energy: -140.388767 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -38.857 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: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -526.144165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.022721 (E_RNA) where: Base-Base interactions energy: -389.946 where: short stacking energy: -140.609 Base-Backbone interact. energy: 1.444 local terms energy: -138.520704 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -556.822007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.822007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913343 (E_RNA) where: Base-Base interactions energy: -417.584 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.003 local terms energy: -139.326720 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -46.718 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -492.039005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.039005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.206770 (E_RNA) where: Base-Base interactions energy: -360.603 where: short stacking energy: -137.562 Base-Backbone interact. energy: 2.353 local terms energy: -136.956786 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 3.168 (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: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -499.403756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.403756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278296 (E_RNA) where: Base-Base interactions energy: -368.405 where: short stacking energy: -132.324 Base-Backbone interact. energy: -0.916 local terms energy: -132.016723 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -461.331262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.331262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.451294 (E_RNA) where: Base-Base interactions energy: -353.008 where: short stacking energy: -128.859 Base-Backbone interact. energy: -0.223 local terms energy: -114.220020 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 6.120 (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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -421.375690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.375690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.904383 (E_RNA) where: Base-Base interactions energy: -298.786 where: short stacking energy: -110.097 Base-Backbone interact. energy: -0.892 local terms energy: -136.409856 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 13.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -605.731968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.731968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.124987 (E_RNA) where: Base-Base interactions energy: -437.434 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.158 local terms energy: -168.832421 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -599.917360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.917360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.043227 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.001 local terms energy: -163.347005 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -50.411 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: 4 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -599.130939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.130939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.269260 (E_RNA) where: Base-Base interactions energy: -429.403 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.004 local terms energy: -169.861792 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -51.658 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: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -537.031087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.031087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.823699 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -153.003 Base-Backbone interact. energy: 2.317 local terms energy: -140.711980 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -555.047987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.047987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399539 (E_RNA) where: Base-Base interactions energy: -407.541 where: short stacking energy: -158.308 Base-Backbone interact. energy: -0.001 local terms energy: -147.856828 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -45.337 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: 54 Temperature: 1.150000 Total energy: -515.007635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.007635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.606953 (E_RNA) where: Base-Base interactions energy: -380.265 where: short stacking energy: -138.225 Base-Backbone interact. energy: 0.822 local terms energy: -139.164439 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -507.538233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.538233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.083804 (E_RNA) where: Base-Base interactions energy: -384.673 where: short stacking energy: -145.036 Base-Backbone interact. energy: -0.738 local terms energy: -125.427107 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -488.330730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.330730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.251434 (E_RNA) where: Base-Base interactions energy: -351.594 where: short stacking energy: -124.464 Base-Backbone interact. energy: -2.077 local terms energy: -136.580653 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -473.116161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.116161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.572326 (E_RNA) where: Base-Base interactions energy: -354.341 where: short stacking energy: -131.326 Base-Backbone interact. energy: 2.374 local terms energy: -123.605506 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -445.794123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.794123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.172056 (E_RNA) where: Base-Base interactions energy: -332.455 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.524 local terms energy: -120.266100 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -602.574896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.574896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989915 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.002 local terms energy: -170.389498 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -597.499391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.499391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.714910 (E_RNA) where: Base-Base interactions energy: -434.971 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.003 local terms energy: -162.740580 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -594.836960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.092540 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.045 local terms energy: -155.082649 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -582.838188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351265 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.001 local terms energy: -157.768251 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -518.013185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.894241 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.638 local terms energy: -138.344578 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -37.019 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -532.736180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.736180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.301606 (E_RNA) where: Base-Base interactions energy: -388.675 where: short stacking energy: -142.775 Base-Backbone interact. energy: -0.769 local terms energy: -143.857921 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -41.647 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -502.124861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.124861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.885902 (E_RNA) where: Base-Base interactions energy: -367.472 where: short stacking energy: -138.842 Base-Backbone interact. energy: -0.692 local terms energy: -136.697878 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -482.562404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.562404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.902413 (E_RNA) where: Base-Base interactions energy: -350.512 where: short stacking energy: -127.783 Base-Backbone interact. energy: 0.124 local terms energy: -135.514654 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -485.649434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.649434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.673518 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -132.886 Base-Backbone interact. energy: 0.615 local terms energy: -132.536679 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -455.892282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.892282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.660381 (E_RNA) where: Base-Base interactions energy: -341.056 where: short stacking energy: -129.139 Base-Backbone interact. energy: 0.317 local terms energy: -125.920708 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -33.222 Dist. restrs. and SS energy: 10.768 (S_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: -598.516313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057466 (E_RNA) where: Base-Base interactions energy: -436.851 where: short stacking energy: -169.790 Base-Backbone interact. energy: -0.282 local terms energy: -161.924626 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -48.772 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: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -594.892751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.892751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071087 (E_RNA) where: Base-Base interactions energy: -434.467 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -160.603774 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -48.916 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: 56 Temperature: 1.000000 Total energy: -584.094217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.094217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646292 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.002 local terms energy: -157.737681 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.722 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: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -577.993382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.260879 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.004 local terms energy: -153.282028 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.523 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: 56 Temperature: 1.100000 Total energy: -511.701724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.701724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.869725 (E_RNA) where: Base-Base interactions energy: -388.769 where: short stacking energy: -139.692 Base-Backbone interact. energy: -0.690 local terms energy: -125.410963 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 3.168 (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: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -506.901402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.901402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.973126 (E_RNA) where: Base-Base interactions energy: -374.438 where: short stacking energy: -138.173 Base-Backbone interact. energy: 1.959 local terms energy: -138.494048 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -502.404065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.802511 (E_RNA) where: Base-Base interactions energy: -390.773 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.878 local terms energy: -114.151214 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -474.219598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.219598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.936779 (E_RNA) where: Base-Base interactions energy: -351.377 where: short stacking energy: -128.557 Base-Backbone interact. energy: 2.022 local terms energy: -125.581723 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -37.737 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -477.032442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.032442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.506711 (E_RNA) where: Base-Base interactions energy: -347.386 where: short stacking energy: -126.536 Base-Backbone interact. energy: -0.770 local terms energy: -130.350946 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -441.368547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.368547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.839549 (E_RNA) where: Base-Base interactions energy: -325.712 where: short stacking energy: -123.308 Base-Backbone interact. energy: -1.357 local terms energy: -122.770269 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -604.256515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.256515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.370196 (E_RNA) where: Base-Base interactions energy: -441.492 where: short stacking energy: -173.973 Base-Backbone interact. energy: -0.000 local terms energy: -162.877927 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -46.810 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -587.590838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891513 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.292 local terms energy: -150.523112 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.622 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: 57 Temperature: 1.000000 Total energy: -587.060700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.060700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.368350 (E_RNA) where: Base-Base interactions energy: -425.337 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.401 local terms energy: -161.629625 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.293 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: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -591.812210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.812210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049079 (E_RNA) where: Base-Base interactions energy: -429.568 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.007 local terms energy: -162.474048 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.760 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: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -506.025229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.036900 (E_RNA) where: Base-Base interactions energy: -374.830 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.093 local terms energy: -132.113917 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.079787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.079787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.781217 (E_RNA) where: Base-Base interactions energy: -384.185 where: short stacking energy: -142.898 Base-Backbone interact. energy: -0.236 local terms energy: -144.360654 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -503.367000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.367000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294962 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -136.503 Base-Backbone interact. energy: 0.190 local terms energy: -135.952187 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -494.526262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.526262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766791 (E_RNA) where: Base-Base interactions energy: -372.161 where: short stacking energy: -136.673 Base-Backbone interact. energy: -0.667 local terms energy: -125.938954 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 4.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -497.328356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.328356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.795718 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -125.379 Base-Backbone interact. energy: -0.233 local terms energy: -125.854624 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -36.775 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: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -425.869364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.869364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.556697 (E_RNA) where: Base-Base interactions energy: -311.718 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.386 local terms energy: -121.453044 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 7.687 (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: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -613.867121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.867121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.999741 (E_RNA) where: Base-Base interactions energy: -446.979 where: short stacking energy: -176.282 Base-Backbone interact. energy: -0.001 local terms energy: -167.019279 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -592.776231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.776231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869353 (E_RNA) where: Base-Base interactions energy: -430.898 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.009 local terms energy: -162.265651 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -47.255 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -590.800625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.800625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019128 (E_RNA) where: Base-Base interactions energy: -432.059 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.004 local terms energy: -158.956225 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -576.038288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.038288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216306 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.012 local terms energy: -154.326592 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -535.160254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.160254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035665 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -141.662 Base-Backbone interact. energy: 1.311 local terms energy: -136.002054 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -43.656 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: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -527.740536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.078402 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -145.657 Base-Backbone interact. energy: 0.229 local terms energy: -135.197723 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -517.673427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.918595 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -141.573 Base-Backbone interact. energy: 1.144 local terms energy: -124.724641 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -495.958066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.958066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.013490 (E_RNA) where: Base-Base interactions energy: -359.298 where: short stacking energy: -129.055 Base-Backbone interact. energy: 0.011 local terms energy: -137.726821 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -37.256 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -507.206469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.206469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.821767 (E_RNA) where: Base-Base interactions energy: -385.322 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.308 local terms energy: -122.191793 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -466.945190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.945190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.875557 (E_RNA) where: Base-Base interactions energy: -345.903 where: short stacking energy: -132.299 Base-Backbone interact. energy: -0.565 local terms energy: -128.407601 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 7.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -609.619260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.619260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.723468 (E_RNA) where: Base-Base interactions energy: -441.117 where: short stacking energy: -169.052 Base-Backbone interact. energy: -0.002 local terms energy: -168.605193 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -28.226 tors. eta vs tors. theta energy: -50.849 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: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -597.238734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.238734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324547 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.001 local terms energy: -159.186084 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.851 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: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -578.985356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.985356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.436881 (E_RNA) where: Base-Base interactions energy: -426.381 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.018 local terms energy: -153.824905 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -582.272065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.272065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.790526 (E_RNA) where: Base-Base interactions energy: -426.856 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.006 local terms energy: -155.928431 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -520.677300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.677300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.917447 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.183 local terms energy: -129.954582 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -516.243170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.622986 (E_RNA) where: Base-Base interactions energy: -377.097 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.956 local terms energy: -138.569671 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -38.068 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -515.934401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.934401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.588115 (E_RNA) where: Base-Base interactions energy: -385.361 where: short stacking energy: -148.894 Base-Backbone interact. energy: 1.204 local terms energy: -132.431618 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -37.098 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -486.573934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.573934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547530 (E_RNA) where: Base-Base interactions energy: -367.157 where: short stacking energy: -138.257 Base-Backbone interact. energy: 0.067 local terms energy: -123.457226 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 3.974 (S_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: 59 Temperature: 1.300000 Total energy: -495.028201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.028201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.796386 (E_RNA) where: Base-Base interactions energy: -378.868 where: short stacking energy: -138.198 Base-Backbone interact. energy: 4.658 local terms energy: -122.586322 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -443.020089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.020089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.021847 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.592 local terms energy: -115.101079 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -598.929294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.929294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.999724 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.239 local terms energy: -161.227841 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -595.711267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.031514 (E_RNA) where: Base-Base interactions energy: -439.627 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.005 local terms energy: -156.400060 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -585.970604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.970604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.178632 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.087 local terms energy: -148.332307 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -49.734 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: 60 Temperature: 1.050000 Total energy: -584.560286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122754 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -164.134 Base-Backbone interact. energy: -0.017 local terms energy: -164.067658 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -536.583730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.583730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.105716 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -146.401 Base-Backbone interact. energy: -0.517 local terms energy: -139.025441 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -513.424335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.424335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.867480 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.622 local terms energy: -128.314508 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 2.443 (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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -511.882187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.590773 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -137.730 Base-Backbone interact. energy: 0.292 local terms energy: -142.142910 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -37.478 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -500.447877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.447877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.601015 (E_RNA) where: Base-Base interactions energy: -382.804 where: short stacking energy: -141.545 Base-Backbone interact. energy: 2.311 local terms energy: -120.108387 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -449.552393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.552393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.973465 (E_RNA) where: Base-Base interactions energy: -329.651 where: short stacking energy: -120.427 Base-Backbone interact. energy: 0.066 local terms energy: -128.387984 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -494.104903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.104903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.443505 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -138.727 Base-Backbone interact. energy: 0.450 local terms energy: -117.921637 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -597.125011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.499555 (E_RNA) where: Base-Base interactions energy: -443.686 where: short stacking energy: -174.773 Base-Backbone interact. energy: -0.001 local terms energy: -154.199625 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -585.269660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.269660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779131 (E_RNA) where: Base-Base interactions energy: -421.239 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.001 local terms energy: -164.539646 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -589.670997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.670997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.776601 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.022 local terms energy: -162.575080 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -52.050 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -588.492640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173336 (E_RNA) where: Base-Base interactions energy: -420.463 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.004 local terms energy: -168.705868 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -543.556283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.556283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.865308 (E_RNA) where: Base-Base interactions energy: -397.433 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.844 local terms energy: -145.588171 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -44.024 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -524.320826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.728407 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -143.499 Base-Backbone interact. energy: -0.499 local terms energy: -143.557654 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -502.866906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.048615 (E_RNA) where: Base-Base interactions energy: -374.989 where: short stacking energy: -138.309 Base-Backbone interact. energy: 4.542 local terms energy: -135.601599 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -501.655633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.655633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.492432 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -139.573 Base-Backbone interact. energy: -1.630 local terms energy: -131.956542 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -464.867697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.867697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.826628 (E_RNA) where: Base-Base interactions energy: -351.417 where: short stacking energy: -135.570 Base-Backbone interact. energy: 0.842 local terms energy: -121.252075 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 6.959 (S_DIST_RNA) chem. 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: -484.099240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435676 (E_RNA) where: Base-Base interactions energy: -372.054 where: short stacking energy: -133.120 Base-Backbone interact. energy: 2.053 local terms energy: -115.435510 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -605.012058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.124430 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -172.037 Base-Backbone interact. energy: -0.212 local terms energy: -163.260082 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -594.847410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.847410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075116 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.002 local terms energy: -159.428796 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -52.244 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -594.315099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.080239 (E_RNA) where: Base-Base interactions energy: -433.387 where: short stacking energy: -171.439 Base-Backbone interact. energy: -0.000 local terms energy: -161.692679 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -586.325276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.325276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.844419 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.005 local terms energy: -158.991030 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -534.888377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.888377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.211712 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -144.113 Base-Backbone interact. energy: 7.236 local terms energy: -141.954913 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -515.446464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.446464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.808895 (E_RNA) where: Base-Base interactions energy: -386.632 where: short stacking energy: -148.959 Base-Backbone interact. energy: -0.689 local terms energy: -135.488238 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 7.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -508.910664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.910664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.887737 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.299 local terms energy: -137.706848 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -499.512333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.512333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.999502 (E_RNA) where: Base-Base interactions energy: -363.692 where: short stacking energy: -131.799 Base-Backbone interact. energy: 2.126 local terms energy: -140.433606 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -479.704510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.704510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.526196 (E_RNA) where: Base-Base interactions energy: -363.021 where: short stacking energy: -130.005 Base-Backbone interact. energy: -0.542 local terms energy: -116.962600 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -442.093913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.093913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.599406 (E_RNA) where: Base-Base interactions energy: -332.107 where: short stacking energy: -118.933 Base-Backbone interact. energy: -1.042 local terms energy: -113.450882 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -603.752520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.934974 (E_RNA) where: Base-Base interactions energy: -442.908 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.008 local terms energy: -161.018662 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -602.627829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.627829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.750079 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.004 local terms energy: -161.956485 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -599.813792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.813792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964875 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.001 local terms energy: -167.571729 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -51.628 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -587.122171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.640905 (E_RNA) where: Base-Base interactions energy: -427.019 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.001 local terms energy: -162.731259 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -537.233509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.049882 (E_RNA) where: Base-Base interactions energy: -389.935 where: short stacking energy: -139.776 Base-Backbone interact. energy: -1.058 local terms energy: -147.057081 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -523.084048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.084048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.200853 (E_RNA) where: Base-Base interactions energy: -384.698 where: short stacking energy: -144.482 Base-Backbone interact. energy: 0.573 local terms energy: -140.075085 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -528.186612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387930 (E_RNA) where: Base-Base interactions energy: -396.751 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.515 local terms energy: -134.503918 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 3.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -506.642714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235001 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -135.016 Base-Backbone interact. energy: 1.360 local terms energy: -141.178810 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 2.592 (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: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -504.835005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.835005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.137601 (E_RNA) where: Base-Base interactions energy: -379.417 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.034 local terms energy: -128.686613 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -428.141706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.141706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.732203 (E_RNA) where: Base-Base interactions energy: -335.977 where: short stacking energy: -123.279 Base-Backbone interact. energy: -0.330 local terms energy: -97.425080 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -7.608 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -611.568893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.857992 (E_RNA) where: Base-Base interactions energy: -440.770 where: short stacking energy: -172.860 Base-Backbone interact. energy: -0.002 local terms energy: -171.086103 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -51.338 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -596.961125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.248145 (E_RNA) where: Base-Base interactions energy: -434.991 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.000 local terms energy: -163.283908 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -593.822352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.822352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.034769 (E_RNA) where: Base-Base interactions energy: -434.530 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.000 local terms energy: -161.087559 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -585.564308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.786282 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.001 local terms energy: -156.288046 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.825 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: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -544.576193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508879 (E_RNA) where: Base-Base interactions energy: -395.695 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.581 local terms energy: -149.233219 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -45.377 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -527.746284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.746284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.458435 (E_RNA) where: Base-Base interactions energy: -384.684 where: short stacking energy: -138.088 Base-Backbone interact. energy: 0.140 local terms energy: -144.913468 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -542.415354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.415354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.445565 (E_RNA) where: Base-Base interactions energy: -407.029 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.438 local terms energy: -136.978299 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -44.200 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -509.240178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.240178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.271252 (E_RNA) where: Base-Base interactions energy: -373.002 where: short stacking energy: -143.717 Base-Backbone interact. energy: -0.906 local terms energy: -138.363275 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -505.597417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.597417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388599 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -135.055 Base-Backbone interact. energy: -0.669 local terms energy: -139.942908 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -446.184971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.184971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.574648 (E_RNA) where: Base-Base interactions energy: -329.439 where: short stacking energy: -127.281 Base-Backbone interact. energy: 3.946 local terms energy: -128.080885 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -602.026164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.026164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.423371 (E_RNA) where: Base-Base interactions energy: -436.820 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.007 local terms energy: -165.595771 where: bonds (distance) C4'-P energy: -31.509 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -49.962 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -601.832524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.832524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050068 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -169.199 Base-Backbone interact. energy: -0.001 local terms energy: -165.213694 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -593.258538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.258538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.752819 (E_RNA) where: Base-Base interactions energy: -429.866 where: short stacking energy: -162.220 Base-Backbone interact. energy: -0.003 local terms energy: -163.884461 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -581.047831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.047831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480092 (E_RNA) where: Base-Base interactions energy: -432.754 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.594 local terms energy: -148.131652 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -47.668 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: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -550.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.970152 (E_RNA) where: Base-Base interactions energy: -399.009 where: short stacking energy: -144.631 Base-Backbone interact. energy: 1.035 local terms energy: -152.996222 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -544.382241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.382241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.924361 (E_RNA) where: Base-Base interactions energy: -402.822 where: short stacking energy: -144.520 Base-Backbone interact. energy: -0.359 local terms energy: -141.742737 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -46.143 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -498.622114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.622114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.307826 (E_RNA) where: Base-Base interactions energy: -365.666 where: short stacking energy: -127.408 Base-Backbone interact. energy: 4.350 local terms energy: -140.991846 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -524.739053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.739053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030814 (E_RNA) where: Base-Base interactions energy: -376.694 where: short stacking energy: -140.372 Base-Backbone interact. energy: -0.638 local terms energy: -149.699123 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -516.419308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.419308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.738742 (E_RNA) where: Base-Base interactions energy: -390.171 where: short stacking energy: -134.210 Base-Backbone interact. energy: 2.069 local terms energy: -128.636667 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -446.293968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.293968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.592145 (E_RNA) where: Base-Base interactions energy: -333.490 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.413 local terms energy: -117.688673 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 5.298 (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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -600.719296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.719296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834244 (E_RNA) where: Base-Base interactions energy: -436.089 where: short stacking energy: -166.213 Base-Backbone interact. energy: -0.297 local terms energy: -164.448213 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -601.834558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.834558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314155 (E_RNA) where: Base-Base interactions energy: -441.843 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.001 local terms energy: -162.029567 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -593.128220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.128220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.442195 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.123 local terms energy: -163.825705 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -587.736412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.736412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.884045 (E_RNA) where: Base-Base interactions energy: -433.119 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.412 local terms energy: -154.352569 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -537.708475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.708475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.183634 (E_RNA) where: Base-Base interactions energy: -394.223 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.224 local terms energy: -143.736972 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -542.729146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.729146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.109636 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.406 local terms energy: -149.941103 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -511.455039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.455039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.040426 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -147.626 Base-Backbone interact. energy: -0.222 local terms energy: -134.773897 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -499.525548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.525548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.402150 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -133.445 Base-Backbone interact. energy: 2.444 local terms energy: -124.225506 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -503.618956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.618956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.609223 (E_RNA) where: Base-Base interactions energy: -378.412 where: short stacking energy: -140.693 Base-Backbone interact. energy: -1.370 local terms energy: -125.315571 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -461.175574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.175574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.733669 (E_RNA) where: Base-Base interactions energy: -344.618 where: short stacking energy: -128.977 Base-Backbone interact. energy: -1.004 local terms energy: -125.112174 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 9.558 (S_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: 67 Temperature: 0.900000 Total energy: -602.429109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.429109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541338 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.004 local terms energy: -158.957108 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -52.407 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -605.513924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.921665 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.215 local terms energy: -173.062282 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.619 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -587.283795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.042438 (E_RNA) where: Base-Base interactions energy: -430.795 where: short stacking energy: -164.729 Base-Backbone interact. energy: -0.239 local terms energy: -157.007545 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.118 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -577.534923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.574860 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.047 local terms energy: -155.058420 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -527.787198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.787198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196542 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -137.728 Base-Backbone interact. energy: 0.737 local terms energy: -140.720316 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -529.210679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.210679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.318205 (E_RNA) where: Base-Base interactions energy: -387.597 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.480 local terms energy: -144.241454 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -528.360702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.360702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.944594 (E_RNA) where: Base-Base interactions energy: -382.586 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.313 local terms energy: -149.045329 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -500.468720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.468720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.204223 (E_RNA) where: Base-Base interactions energy: -364.270 where: short stacking energy: -130.431 Base-Backbone interact. energy: -0.261 local terms energy: -138.673100 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -500.123189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.123189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.367618 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -137.707 Base-Backbone interact. energy: -0.241 local terms energy: -125.937845 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -37.182 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -446.491449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.491449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.335444 (E_RNA) where: Base-Base interactions energy: -336.188 where: short stacking energy: -123.214 Base-Backbone interact. energy: -0.307 local terms energy: -117.989209 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -602.876252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208335 (E_RNA) where: Base-Base interactions energy: -441.872 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.001 local terms energy: -161.534639 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -597.648775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.678335 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.004 local terms energy: -165.991900 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -48.480 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -589.329541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.329541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.536026 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -154.598211 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -588.681552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.681552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.743610 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -171.953 Base-Backbone interact. energy: -0.133 local terms energy: -156.156490 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -523.202485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.202485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.585422 (E_RNA) where: Base-Base interactions energy: -379.281 where: short stacking energy: -135.885 Base-Backbone interact. energy: -1.798 local terms energy: -143.506305 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -512.500665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.500665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336041 (E_RNA) where: Base-Base interactions energy: -378.471 where: short stacking energy: -135.940 Base-Backbone interact. energy: -0.181 local terms energy: -136.684537 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -536.070085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.070085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.545490 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -142.447 Base-Backbone interact. energy: 0.788 local terms energy: -133.656756 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -38.032 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -524.820103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.820103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.719348 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -155.607 Base-Backbone interact. energy: 0.002 local terms energy: -143.528017 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -470.072164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.072164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.579541 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -122.860 Base-Backbone interact. energy: 2.307 local terms energy: -125.203515 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 5.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -442.801746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.801746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.934807 (E_RNA) where: Base-Base interactions energy: -333.270 where: short stacking energy: -127.336 Base-Backbone interact. energy: -0.739 local terms energy: -112.925678 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -607.679098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.679098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.882156 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.000 local terms energy: -167.894466 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -49.989 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -596.892557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.892557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.283159 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.002 local terms energy: -163.252742 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -599.140178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.140178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498673 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -175.274 Base-Backbone interact. energy: -0.413 local terms energy: -164.512746 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -588.641079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.641079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966543 (E_RNA) where: Base-Base interactions energy: -427.732 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.042 local terms energy: -161.192507 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -51.726 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: 69 Temperature: 1.100000 Total energy: -538.331498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.331498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.359173 (E_RNA) where: Base-Base interactions energy: -393.332 where: short stacking energy: -143.598 Base-Backbone interact. energy: -1.782 local terms energy: -144.245285 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -39.185 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -536.323234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.323234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245267 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.731 local terms energy: -144.969525 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -505.450347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.450347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.875800 (E_RNA) where: Base-Base interactions energy: -383.225 where: short stacking energy: -137.949 Base-Backbone interact. energy: 1.264 local terms energy: -124.914431 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -470.559965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.559965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.047975 (E_RNA) where: Base-Base interactions energy: -357.744 where: short stacking energy: -128.433 Base-Backbone interact. energy: 0.832 local terms energy: -120.437944 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 6.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -514.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.835006 (E_RNA) where: Base-Base interactions energy: -386.351 where: short stacking energy: -134.677 Base-Backbone interact. energy: 2.256 local terms energy: -130.740015 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -470.925549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.925549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.805038 (E_RNA) where: Base-Base interactions energy: -348.963 where: short stacking energy: -123.780 Base-Backbone interact. energy: 1.865 local terms energy: -130.706839 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 6.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.210021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.210021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.530406 (E_RNA) where: Base-Base interactions energy: -439.457 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.076 local terms energy: -168.997279 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -595.535820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.535820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.875784 (E_RNA) where: Base-Base interactions energy: -430.831 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.122 local terms energy: -164.959007 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.340 (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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -595.714152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.032254 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.001 local terms energy: -159.150557 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -590.288173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.288173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.520402 (E_RNA) where: Base-Base interactions energy: -431.706 where: short stacking energy: -165.233 Base-Backbone interact. energy: -0.001 local terms energy: -158.814008 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -549.462519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.462519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607804 (E_RNA) where: Base-Base interactions energy: -404.557 where: short stacking energy: -147.996 Base-Backbone interact. energy: 0.019 local terms energy: -145.069644 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -40.106 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -529.250644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.250644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.584126 (E_RNA) where: Base-Base interactions energy: -394.045 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.768 local terms energy: -135.771723 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -38.596 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -513.592266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.592266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.468276 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -137.418 Base-Backbone interact. energy: 2.079 local terms energy: -130.376509 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -38.556 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: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -478.517106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.517106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.165167 (E_RNA) where: Base-Base interactions energy: -369.872 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.405 local terms energy: -114.560245 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -482.951474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.951474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.273243 (E_RNA) where: Base-Base interactions energy: -359.392 where: short stacking energy: -134.064 Base-Backbone interact. energy: 2.197 local terms energy: -131.078392 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -480.957336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.957336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.040723 (E_RNA) where: Base-Base interactions energy: -367.428 where: short stacking energy: -133.381 Base-Backbone interact. energy: -0.470 local terms energy: -115.143395 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -610.043975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.043975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.222870 (E_RNA) where: Base-Base interactions energy: -442.174 where: short stacking energy: -168.184 Base-Backbone interact. energy: -0.002 local terms energy: -168.047081 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -602.110693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.110693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.541761 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.002 local terms energy: -158.664699 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -51.561 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -589.050301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.216654 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.001 local terms energy: -159.079846 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -543.422676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.422676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.608091 (E_RNA) where: Base-Base interactions energy: -402.542 where: short stacking energy: -146.795 Base-Backbone interact. energy: 0.927 local terms energy: -141.993039 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -40.622 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -581.551626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.551626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056314 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -170.555 Base-Backbone interact. energy: -0.000 local terms energy: -147.879563 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -46.641 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -528.765345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.765345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.896724 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.069 local terms energy: -143.685181 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -41.705 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -524.054444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.804223 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.090 local terms energy: -141.694197 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -44.368 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -475.742952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.742952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.498672 (E_RNA) where: Base-Base interactions energy: -355.373 where: short stacking energy: -123.492 Base-Backbone interact. energy: -0.368 local terms energy: -121.490045 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -35.284 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -472.499662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.499662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.278044 (E_RNA) where: Base-Base interactions energy: -360.316 where: short stacking energy: -128.499 Base-Backbone interact. energy: -0.023 local terms energy: -112.938687 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -509.978194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.978194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.640648 (E_RNA) where: Base-Base interactions energy: -377.763 where: short stacking energy: -144.354 Base-Backbone interact. energy: 0.532 local terms energy: -134.409938 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -604.044737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505138 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -171.210 Base-Backbone interact. energy: -0.011 local terms energy: -169.430302 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -601.739154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.739154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.948387 (E_RNA) where: Base-Base interactions energy: -443.324 where: short stacking energy: -172.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.623400 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.669 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -593.920191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.943354 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -161.339 Base-Backbone interact. energy: -0.395 local terms energy: -168.868194 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -543.387561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.387561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.648266 (E_RNA) where: Base-Base interactions energy: -406.456 where: short stacking energy: -151.282 Base-Backbone interact. energy: 0.473 local terms energy: -137.796210 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -586.526823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.822464 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.000 local terms energy: -162.896740 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -530.844721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.844721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.171321 (E_RNA) where: Base-Base interactions energy: -389.007 where: short stacking energy: -140.942 Base-Backbone interact. energy: -0.119 local terms energy: -144.045624 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -485.453039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.940840 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -124.590 Base-Backbone interact. energy: -0.857 local terms energy: -123.778401 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -508.914266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.914266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759228 (E_RNA) where: Base-Base interactions energy: -375.065 where: short stacking energy: -140.748 Base-Backbone interact. energy: 1.415 local terms energy: -137.108807 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -508.724927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.724927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.823413 (E_RNA) where: Base-Base interactions energy: -379.670 where: short stacking energy: -133.643 Base-Backbone interact. energy: -0.250 local terms energy: -130.985762 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -461.472743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.472743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.492832 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -128.040 Base-Backbone interact. energy: -0.375 local terms energy: -126.474140 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 8.020 (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: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -610.617166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.617166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.694686 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.004 local terms energy: -172.782393 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -604.787777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.787777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.977530 (E_RNA) where: Base-Base interactions energy: -437.963 where: short stacking energy: -170.026 Base-Backbone interact. energy: -0.157 local terms energy: -168.474224 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -595.699098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.699098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863881 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.001 local terms energy: -151.776653 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -586.356033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.356033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780950 (E_RNA) where: Base-Base interactions energy: -438.040 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -148.740191 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -47.842 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -528.193924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789214 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -145.636 Base-Backbone interact. energy: 1.724 local terms energy: -135.802682 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -529.329574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975817 (E_RNA) where: Base-Base interactions energy: -393.424 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.706 local terms energy: -136.845543 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -483.272937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.134319 (E_RNA) where: Base-Base interactions energy: -359.022 where: short stacking energy: -138.995 Base-Backbone interact. energy: -0.276 local terms energy: -128.062194 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -521.392711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.392711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.517505 (E_RNA) where: Base-Base interactions energy: -389.727 where: short stacking energy: -152.191 Base-Backbone interact. energy: -1.279 local terms energy: -131.510927 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -515.066993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.066993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.664784 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.558 local terms energy: -133.129982 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -477.406207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.406207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.785713 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -140.997 Base-Backbone interact. energy: 0.635 local terms energy: -107.251912 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 1.380 (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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -606.012683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.012683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.057138 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -171.119 Base-Backbone interact. energy: -0.001 local terms energy: -163.706472 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -594.585924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.106982 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.001 local terms energy: -171.579320 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -598.901601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.901601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.107207 (E_RNA) where: Base-Base interactions energy: -437.087 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.158 local terms energy: -161.862356 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -579.236776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784325 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.001 local terms energy: -158.929536 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.152 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -534.537171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.537171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.977617 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -141.809 Base-Backbone interact. energy: -1.184 local terms energy: -144.700773 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -503.252802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.252802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.451656 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -140.703 Base-Backbone interact. energy: -1.702 local terms energy: -130.778522 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -41.550 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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -527.932477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.932477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343378 (E_RNA) where: Base-Base interactions energy: -391.006 where: short stacking energy: -147.404 Base-Backbone interact. energy: 0.032 local terms energy: -139.368722 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -484.451302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.451302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.084068 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -141.505 Base-Backbone interact. energy: 2.372 local terms energy: -120.096831 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -500.711770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.711770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230566 (E_RNA) where: Base-Base interactions energy: -384.288 where: short stacking energy: -139.314 Base-Backbone interact. energy: -1.931 local terms energy: -115.011561 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -37.863 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -491.061328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.061328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.241678 (E_RNA) where: Base-Base interactions energy: -362.249 where: short stacking energy: -127.980 Base-Backbone interact. energy: 1.779 local terms energy: -132.771238 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -602.008137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316949 (E_RNA) where: Base-Base interactions energy: -439.264 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.012 local terms energy: -163.933721 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -52.362 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -600.215478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894499 (E_RNA) where: Base-Base interactions energy: -435.692 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.001 local terms energy: -165.263976 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -606.030774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304615 (E_RNA) where: Base-Base interactions energy: -433.686 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.000 local terms energy: -172.617846 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -49.593 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -584.185695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352116 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.313 local terms energy: -156.998187 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -542.501210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.501210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054238 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -145.160 Base-Backbone interact. energy: -1.037 local terms energy: -147.337742 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -538.247387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.247387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.596353 (E_RNA) where: Base-Base interactions energy: -408.084 where: short stacking energy: -153.994 Base-Backbone interact. energy: -1.103 local terms energy: -129.409371 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -505.135100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.135100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.541022 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -138.073 Base-Backbone interact. energy: 4.346 local terms energy: -122.013914 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -36.120 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: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -510.590240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.233988 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -142.584 Base-Backbone interact. energy: -0.662 local terms energy: -128.858973 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -38.097 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: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -470.911976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.911976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.105537 (E_RNA) where: Base-Base interactions energy: -353.583 where: short stacking energy: -130.952 Base-Backbone interact. energy: 2.251 local terms energy: -127.697617 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -489.547538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.547538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560830 (E_RNA) where: Base-Base interactions energy: -367.907 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.668 local terms energy: -121.986221 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -609.700567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.847850 (E_RNA) where: Base-Base interactions energy: -442.481 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.001 local terms energy: -167.365777 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -605.618995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.698931 (E_RNA) where: Base-Base interactions energy: -440.986 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.001 local terms energy: -165.752185 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -588.521492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.576103 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.177 local terms energy: -162.930551 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -581.373321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.373321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715677 (E_RNA) where: Base-Base interactions energy: -426.981 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.001 local terms energy: -154.733627 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.518 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: 76 Temperature: 1.100000 Total energy: -535.367145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.367145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.050542 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -148.561 Base-Backbone interact. energy: 1.732 local terms energy: -140.731911 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -554.462394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.462394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.603295 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -150.992 Base-Backbone interact. energy: -1.509 local terms energy: -139.727279 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -504.813323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.813323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.346648 (E_RNA) where: Base-Base interactions energy: -372.108 where: short stacking energy: -136.062 Base-Backbone interact. energy: 1.572 local terms energy: -136.810618 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -37.566 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: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -512.416152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.416152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.668934 (E_RNA) where: Base-Base interactions energy: -381.771 where: short stacking energy: -141.557 Base-Backbone interact. energy: 1.630 local terms energy: -132.527957 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -39.117 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: 76 Temperature: 1.300000 Total energy: -481.765611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.765611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.945217 (E_RNA) where: Base-Base interactions energy: -366.038 where: short stacking energy: -135.459 Base-Backbone interact. energy: 1.252 local terms energy: -118.158478 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -462.854025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.854025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.440696 (E_RNA) where: Base-Base interactions energy: -340.121 where: short stacking energy: -138.470 Base-Backbone interact. energy: -0.410 local terms energy: -125.910203 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -616.121787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.121787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.354171 (E_RNA) where: Base-Base interactions energy: -455.609 where: short stacking energy: -178.240 Base-Backbone interact. energy: -0.001 local terms energy: -160.744274 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -51.811 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -599.641050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.641050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.987362 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -174.371 Base-Backbone interact. energy: -0.003 local terms energy: -159.719913 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -593.771328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.771328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.213176 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.001 local terms energy: -163.488462 where: bonds (distance) C4'-P energy: -31.084 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -546.267452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714592 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -150.388 Base-Backbone interact. energy: 1.020 local terms energy: -139.539767 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.232 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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -580.621341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.621341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.898794 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.002 local terms energy: -160.099261 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -50.514 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -524.361511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.361511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025734 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -143.955 Base-Backbone interact. energy: -1.373 local terms energy: -130.372795 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -36.968 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -541.473819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.473819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579034 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -154.140 Base-Backbone interact. energy: 0.102 local terms energy: -125.223248 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -487.169353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.169353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.566137 (E_RNA) where: Base-Base interactions energy: -361.605 where: short stacking energy: -136.712 Base-Backbone interact. energy: -0.547 local terms energy: -130.413466 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -514.772465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.772465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.393818 (E_RNA) where: Base-Base interactions energy: -376.237 where: short stacking energy: -133.828 Base-Backbone interact. energy: -0.838 local terms energy: -138.318481 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.087 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: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -485.297473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.297473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.091999 (E_RNA) where: Base-Base interactions energy: -366.805 where: short stacking energy: -135.260 Base-Backbone interact. energy: -0.967 local terms energy: -120.416487 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 2.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -610.527844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.527844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.890687 (E_RNA) where: Base-Base interactions energy: -443.246 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.001 local terms energy: -167.643146 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -596.680885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.680885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.024952 (E_RNA) where: Base-Base interactions energy: -433.648 where: short stacking energy: -167.149 Base-Backbone interact. energy: -0.004 local terms energy: -163.373691 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -597.620407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.620407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002254 (E_RNA) where: Base-Base interactions energy: -435.943 where: short stacking energy: -170.084 Base-Backbone interact. energy: -0.003 local terms energy: -162.822584 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -538.572822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.572822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299822 (E_RNA) where: Base-Base interactions energy: -392.682 where: short stacking energy: -145.926 Base-Backbone interact. energy: -0.707 local terms energy: -147.910846 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -41.800 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -593.668747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.058799 (E_RNA) where: Base-Base interactions energy: -422.817 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.001 local terms energy: -171.240683 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.348 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -522.640580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.640580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.781722 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -142.505 Base-Backbone interact. energy: -2.285 local terms energy: -141.540154 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 4.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -537.307598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.559975 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.540 local terms energy: -134.404398 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -40.813 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: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -496.022856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.022856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026174 (E_RNA) where: Base-Base interactions energy: -380.045 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.780 local terms energy: -118.200949 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 3.003 (S_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: 78 Temperature: 1.300000 Total energy: -504.862410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.862410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.119750 (E_RNA) where: Base-Base interactions energy: -373.791 where: short stacking energy: -137.793 Base-Backbone interact. energy: 0.501 local terms energy: -134.791203 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -507.035206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.035206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.040517 (E_RNA) where: Base-Base interactions energy: -380.325 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.633 local terms energy: -131.082488 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 5.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -598.762979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148483 (E_RNA) where: Base-Base interactions energy: -437.597 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.469 local terms energy: -161.082521 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -601.234387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.234387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338044 (E_RNA) where: Base-Base interactions energy: -449.492 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.246 local terms energy: -152.341208 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -593.569462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.569462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.755612 (E_RNA) where: Base-Base interactions energy: -428.624 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.001 local terms energy: -165.130274 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -587.480930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.480930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722515 (E_RNA) where: Base-Base interactions energy: -433.201 where: short stacking energy: -167.846 Base-Backbone interact. energy: -0.006 local terms energy: -154.516267 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -533.330986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.330986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.473854 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -144.049 Base-Backbone interact. energy: 1.909 local terms energy: -147.858217 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -548.915898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.915898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502641 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -154.440 Base-Backbone interact. energy: -0.373 local terms energy: -143.037292 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -510.757637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.757637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780500 (E_RNA) where: Base-Base interactions energy: -377.378 where: short stacking energy: -140.327 Base-Backbone interact. energy: -0.054 local terms energy: -134.348561 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -504.502837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.502837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.304715 (E_RNA) where: Base-Base interactions energy: -380.361 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.389 local terms energy: -127.167051 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.612 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -502.769278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.769278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.565480 (E_RNA) where: Base-Base interactions energy: -368.765 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.943 local terms energy: -139.857788 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -486.813364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.813364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.334114 (E_RNA) where: Base-Base interactions energy: -368.784 where: short stacking energy: -129.616 Base-Backbone interact. energy: -0.560 local terms energy: -118.990308 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -609.496175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.496175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.625864 (E_RNA) where: Base-Base interactions energy: -441.740 where: short stacking energy: -171.495 Base-Backbone interact. energy: -0.012 local terms energy: -168.706486 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -597.892555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.892555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.115430 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.005 local terms energy: -168.242867 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -598.030771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.030771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274297 (E_RNA) where: Base-Base interactions energy: -433.230 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.212 local terms energy: -164.832806 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -588.950048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086939 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.863361 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.991 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -569.904485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.904485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053368 (E_RNA) where: Base-Base interactions energy: -423.990 where: short stacking energy: -158.892 Base-Backbone interact. energy: -1.245 local terms energy: -145.640175 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -534.887068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.887068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.112574 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -145.586 Base-Backbone interact. energy: 0.285 local terms energy: -134.492086 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -520.805001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.805001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.878785 (E_RNA) where: Base-Base interactions energy: -383.711 where: short stacking energy: -145.667 Base-Backbone interact. energy: -1.369 local terms energy: -136.799058 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -504.661768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.661768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.236932 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.335 local terms energy: -132.358953 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -493.207359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.207359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.506780 (E_RNA) where: Base-Base interactions energy: -365.505 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.896 local terms energy: -130.106256 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -490.883625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.883625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.264471 (E_RNA) where: Base-Base interactions energy: -373.500 where: short stacking energy: -130.376 Base-Backbone interact. energy: 2.297 local terms energy: -122.061735 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -607.767374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.767374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931948 (E_RNA) where: Base-Base interactions energy: -443.300 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.002 local terms energy: -165.245174 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -28.615 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -597.513115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772178 (E_RNA) where: Base-Base interactions energy: -437.516 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.211 local terms energy: -160.045167 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -50.238 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -587.198034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.198034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.365704 (E_RNA) where: Base-Base interactions energy: -428.069 where: short stacking energy: -162.505 Base-Backbone interact. energy: -0.003 local terms energy: -159.294450 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -563.735599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.735599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.920499 (E_RNA) where: Base-Base interactions energy: -414.307 where: short stacking energy: -153.528 Base-Backbone interact. energy: -0.815 local terms energy: -148.798606 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -44.747 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: 81 Temperature: 1.100000 Total energy: -581.649722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.649722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.881082 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.001 local terms energy: -159.434932 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -52.514 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: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -532.834992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.834992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291928 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -143.772 Base-Backbone interact. energy: 0.694 local terms energy: -134.494845 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -535.265925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.265925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.324962 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.977 local terms energy: -134.485371 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -517.944814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.944814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.223641 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -144.656 Base-Backbone interact. energy: 0.600 local terms energy: -140.269933 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -492.977781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.977781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.983791 (E_RNA) where: Base-Base interactions energy: -366.312 where: short stacking energy: -128.850 Base-Backbone interact. energy: -0.360 local terms energy: -131.311111 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -480.624256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.624256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.129255 (E_RNA) where: Base-Base interactions energy: -360.304 where: short stacking energy: -125.323 Base-Backbone interact. energy: -0.725 local terms energy: -120.619401 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -604.633880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960611 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.002 local terms energy: -166.519740 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -49.676 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: 82 Temperature: 0.950000 Total energy: -603.418318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.418318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423809 (E_RNA) where: Base-Base interactions energy: -437.855 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.001 local terms energy: -165.708004 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -52.609 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -587.910815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.910815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.081514 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.002 local terms energy: -160.552678 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -571.942660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.942660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239370 (E_RNA) where: Base-Base interactions energy: -417.738 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.803 local terms energy: -153.698605 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -43.255 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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -526.771789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.771789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.412370 (E_RNA) where: Base-Base interactions energy: -392.318 where: short stacking energy: -140.394 Base-Backbone interact. energy: -1.268 local terms energy: -133.826886 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -568.856511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.856511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.249515 (E_RNA) where: Base-Base interactions energy: -419.085 where: short stacking energy: -158.582 Base-Backbone interact. energy: -0.003 local terms energy: -150.161661 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -49.652 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -516.253266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.253266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740733 (E_RNA) where: Base-Base interactions energy: -373.921 where: short stacking energy: -132.604 Base-Backbone interact. energy: 0.160 local terms energy: -142.980282 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -39.338 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -504.817525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.817525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.841109 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -140.656 Base-Backbone interact. energy: 2.552 local terms energy: -131.223230 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -493.844082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.180402 (E_RNA) where: Base-Base interactions energy: -366.779 where: short stacking energy: -129.872 Base-Backbone interact. energy: 0.405 local terms energy: -131.294427 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -477.592283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.592283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.755177 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -138.911 Base-Backbone interact. energy: -1.155 local terms energy: -118.909662 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -605.398617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.398617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.650635 (E_RNA) where: Base-Base interactions energy: -438.843 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.001 local terms energy: -166.806118 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -52.281 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: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -606.241181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.241181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632197 (E_RNA) where: Base-Base interactions energy: -438.442 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.001 local terms energy: -168.189359 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -52.152 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: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -590.880194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.880194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.957334 (E_RNA) where: Base-Base interactions energy: -426.633 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.000 local terms energy: -164.323840 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -566.747969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.891338 (E_RNA) where: Base-Base interactions energy: -415.519 where: short stacking energy: -153.874 Base-Backbone interact. energy: -0.657 local terms energy: -150.715530 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -540.784320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.784320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192932 (E_RNA) where: Base-Base interactions energy: -394.319 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.393 local terms energy: -146.481233 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -41.249 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -563.959526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.959526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224609 (E_RNA) where: Base-Base interactions energy: -425.853 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.328 local terms energy: -138.042973 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -508.417511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.417511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.113127 (E_RNA) where: Base-Base interactions energy: -379.616 where: short stacking energy: -143.855 Base-Backbone interact. energy: 3.051 local terms energy: -133.548683 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -500.006782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.611521 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -132.580 Base-Backbone interact. energy: -0.629 local terms energy: -126.302428 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -505.633259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.633259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.915615 (E_RNA) where: Base-Base interactions energy: -375.876 where: short stacking energy: -136.409 Base-Backbone interact. energy: -0.515 local terms energy: -130.525009 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -475.622141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.622141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.842229 (E_RNA) where: Base-Base interactions energy: -351.323 where: short stacking energy: -130.544 Base-Backbone interact. energy: 0.807 local terms energy: -126.455439 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -605.334667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.483989 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.000 local terms energy: -164.989104 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -50.463 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: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -594.153952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.153952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.173214 (E_RNA) where: Base-Base interactions energy: -430.881 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.038 local terms energy: -163.253588 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -575.995883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.226448 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -157.250 Base-Backbone interact. energy: 1.487 local terms energy: -156.849206 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -580.086019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.352920 (E_RNA) where: Base-Base interactions energy: -420.186 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.012 local terms energy: -162.203916 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -577.234421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.234421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.399033 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.011 local terms energy: -146.536440 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -47.124 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -534.997284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.997284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.488126 (E_RNA) where: Base-Base interactions energy: -406.798 where: short stacking energy: -149.923 Base-Backbone interact. energy: -0.568 local terms energy: -128.122035 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -38.546 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -512.879705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.879705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.209787 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.341 local terms energy: -133.784189 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -496.207054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.207054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.845018 (E_RNA) where: Base-Base interactions energy: -364.284 where: short stacking energy: -130.270 Base-Backbone interact. energy: -1.379 local terms energy: -131.181648 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -505.109625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.109625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.047382 (E_RNA) where: Base-Base interactions energy: -386.793 where: short stacking energy: -139.730 Base-Backbone interact. energy: 1.959 local terms energy: -121.213532 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -504.430205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.430205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.063511 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.794 local terms energy: -130.189098 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -606.861302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.861302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.239068 (E_RNA) where: Base-Base interactions energy: -443.511 where: short stacking energy: -176.934 Base-Backbone interact. energy: -0.001 local terms energy: -163.856135 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -604.892622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.892622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.980593 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -171.773 Base-Backbone interact. energy: -0.000 local terms energy: -165.227289 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -35.436 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -575.855169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.718323 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.936 local terms energy: -151.100932 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -43.706 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: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -579.953330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.953330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640036 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -168.020 Base-Backbone interact. energy: -0.016 local terms energy: -150.052355 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -48.825 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -581.512222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.588168 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.001 local terms energy: -152.637344 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -535.030056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100076 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.637 local terms energy: -147.469432 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -509.728270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.728270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.827937 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -134.498 Base-Backbone interact. energy: -0.948 local terms energy: -128.949039 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -37.168 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -507.091401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.091401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.093326 (E_RNA) where: Base-Base interactions energy: -372.952 where: short stacking energy: -142.567 Base-Backbone interact. energy: 0.178 local terms energy: -135.319638 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.374 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -508.549209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263181 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -136.513 Base-Backbone interact. energy: -0.784 local terms energy: -138.145356 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -36.434 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -484.475340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.475340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.519336 (E_RNA) where: Base-Base interactions energy: -362.643 where: short stacking energy: -129.500 Base-Backbone interact. energy: -0.398 local terms energy: -122.478140 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -605.672078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.672078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034092 (E_RNA) where: Base-Base interactions energy: -438.026 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.172 local terms energy: -167.836630 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -52.621 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -597.123219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.123219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.195123 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -161.488845 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -598.029674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.213052 (E_RNA) where: Base-Base interactions energy: -442.319 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.002 local terms energy: -155.891555 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.354 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: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -570.713130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.713130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557174 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.501 local terms energy: -148.158747 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -580.434372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.434372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.772334 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.292 local terms energy: -148.746288 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -520.347958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.347958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.075401 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -139.465 Base-Backbone interact. energy: -0.119 local terms energy: -140.115497 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -504.841413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.841413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.896381 (E_RNA) where: Base-Base interactions energy: -375.316 where: short stacking energy: -137.564 Base-Backbone interact. energy: -0.754 local terms energy: -136.825857 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -496.750299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.750299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241287 (E_RNA) where: Base-Base interactions energy: -373.251 where: short stacking energy: -131.759 Base-Backbone interact. energy: -0.258 local terms energy: -128.872392 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -483.998411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.998411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.197470 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -133.370 Base-Backbone interact. energy: -1.907 local terms energy: -126.172021 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -465.156304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.156304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.432866 (E_RNA) where: Base-Base interactions energy: -359.070 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.439 local terms energy: -105.924012 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -606.822019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.822019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878124 (E_RNA) where: Base-Base interactions energy: -439.868 where: short stacking energy: -166.419 Base-Backbone interact. energy: -0.042 local terms energy: -166.968394 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -603.892342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.999936 (E_RNA) where: Base-Base interactions energy: -453.918 where: short stacking energy: -177.936 Base-Backbone interact. energy: -0.001 local terms energy: -152.201467 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -581.216531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.349427 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.005 local terms energy: -150.989603 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -48.465 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: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -587.473049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.473049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883165 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.239 local terms energy: -159.450574 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -568.578240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.578240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.256682 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -162.349 Base-Backbone interact. energy: 0.136 local terms energy: -150.173336 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -529.218820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.218820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.853974 (E_RNA) where: Base-Base interactions energy: -390.256 where: short stacking energy: -148.566 Base-Backbone interact. energy: -1.064 local terms energy: -138.533481 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -533.454537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.454537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.753087 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.331 local terms energy: -140.172141 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -497.474233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.314644 (E_RNA) where: Base-Base interactions energy: -373.015 where: short stacking energy: -141.099 Base-Backbone interact. energy: 1.030 local terms energy: -128.328840 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -484.149360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.098561 (E_RNA) where: Base-Base interactions energy: -356.389 where: short stacking energy: -131.756 Base-Backbone interact. energy: -0.056 local terms energy: -130.963920 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -474.693673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.693673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.471814 (E_RNA) where: Base-Base interactions energy: -354.695 where: short stacking energy: -126.820 Base-Backbone interact. energy: -0.184 local terms energy: -121.592603 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -606.352963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.352963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604145 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.000 local terms energy: -166.065940 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -50.410 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: 88 Temperature: 0.950000 Total energy: -599.251754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.411377 (E_RNA) where: Base-Base interactions energy: -438.304 where: short stacking energy: -173.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.106156 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -52.346 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: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -584.746501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.966518 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.001 local terms energy: -161.408131 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -573.791432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.049326 (E_RNA) where: Base-Base interactions energy: -419.393 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.006 local terms energy: -154.649920 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.820 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -563.983143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.983143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060448 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.724 local terms energy: -145.388671 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -525.412155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.412155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799156 (E_RNA) where: Base-Base interactions energy: -390.443 where: short stacking energy: -143.080 Base-Backbone interact. energy: 0.184 local terms energy: -135.540442 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -38.775 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: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -525.865576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.865576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.687766 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -140.361 Base-Backbone interact. energy: 1.732 local terms energy: -142.485532 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -503.329099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.329099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.953624 (E_RNA) where: Base-Base interactions energy: -365.455 where: short stacking energy: -138.975 Base-Backbone interact. energy: 0.654 local terms energy: -143.153053 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 4.625 (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: 88 Temperature: 1.300000 Total energy: -475.657348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.657348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.089744 (E_RNA) where: Base-Base interactions energy: -352.369 where: short stacking energy: -130.721 Base-Backbone interact. energy: -1.787 local terms energy: -128.167680 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -480.659077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.659077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.842861 (E_RNA) where: Base-Base interactions energy: -356.340 where: short stacking energy: -129.002 Base-Backbone interact. energy: -0.995 local terms energy: -129.926281 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -609.053029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.224461 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.003 local terms energy: -170.611433 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -51.683 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: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -597.147977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.147977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586509 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.123 local terms energy: -162.417105 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -594.078802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.078802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.267247 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -164.786 Base-Backbone interact. energy: -0.404 local terms energy: -160.780873 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -51.104 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: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -565.083338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.083338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559948 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -139.683407 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -562.096484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.096484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.224174 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -157.076 Base-Backbone interact. energy: 0.508 local terms energy: -143.683180 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -526.122080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.122080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.926490 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -140.980 Base-Backbone interact. energy: 0.516 local terms energy: -143.690720 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -523.482282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.482282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677720 (E_RNA) where: Base-Base interactions energy: -397.193 where: short stacking energy: -144.470 Base-Backbone interact. energy: 0.729 local terms energy: -128.213409 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -530.560549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.560549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.113286 (E_RNA) where: Base-Base interactions energy: -394.167 where: short stacking energy: -145.163 Base-Backbone interact. energy: 0.348 local terms energy: -137.294592 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -497.346671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.346671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938063 (E_RNA) where: Base-Base interactions energy: -368.577 where: short stacking energy: -130.935 Base-Backbone interact. energy: 0.932 local terms energy: -132.292666 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -39.742 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: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -500.553450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.304165 (E_RNA) where: Base-Base interactions energy: -369.357 where: short stacking energy: -139.340 Base-Backbone interact. energy: -0.612 local terms energy: -132.335383 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -610.136629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.136629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.445436 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -170.382 Base-Backbone interact. energy: -0.158 local terms energy: -169.691668 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -52.254 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: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -599.367238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.367238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.389661 (E_RNA) where: Base-Base interactions energy: -430.742 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -168.647225 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -33.407 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -598.646405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.646405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.894484 (E_RNA) where: Base-Base interactions energy: -437.753 where: short stacking energy: -171.519 Base-Backbone interact. energy: -0.240 local terms energy: -160.901582 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.797 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: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -590.209076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.391214 (E_RNA) where: Base-Base interactions energy: -434.709 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.045 local terms energy: -155.637568 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.907 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: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -547.283900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.283900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.741333 (E_RNA) where: Base-Base interactions energy: -407.820 where: short stacking energy: -153.532 Base-Backbone interact. energy: -1.001 local terms energy: -141.920530 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -556.548879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884298 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.464 local terms energy: -133.109498 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -523.165872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.165872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278563 (E_RNA) where: Base-Base interactions energy: -403.320 where: short stacking energy: -144.699 Base-Backbone interact. energy: 2.470 local terms energy: -122.428189 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -38.888 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -507.668361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.668361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.306718 (E_RNA) where: Base-Base interactions energy: -374.858 where: short stacking energy: -137.510 Base-Backbone interact. energy: 4.735 local terms energy: -139.183342 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -41.948 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -495.760459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.760459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.072965 (E_RNA) where: Base-Base interactions energy: -360.421 where: short stacking energy: -128.212 Base-Backbone interact. energy: -1.000 local terms energy: -135.652552 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -479.540082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.540082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.458478 (E_RNA) where: Base-Base interactions energy: -366.039 where: short stacking energy: -134.232 Base-Backbone interact. energy: 1.664 local terms energy: -117.083049 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -601.047439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.047439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245526 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.001 local terms energy: -166.068842 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -600.307649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.307649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.609994 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.001 local terms energy: -165.931757 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -597.840474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.840474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938793 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.065 local terms energy: -150.513693 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -50.626 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -575.531571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.531571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.880062 (E_RNA) where: Base-Base interactions energy: -421.836 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.003 local terms energy: -154.041235 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -49.047 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -554.529991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.343778 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.512 local terms energy: -156.302976 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -553.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.148517 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -155.228 Base-Backbone interact. energy: -1.900 local terms energy: -142.509453 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -507.405039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.405039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.352950 (E_RNA) where: Base-Base interactions energy: -381.441 where: short stacking energy: -135.514 Base-Backbone interact. energy: -0.435 local terms energy: -126.477106 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -508.603556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.603556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.254684 (E_RNA) where: Base-Base interactions energy: -379.176 where: short stacking energy: -141.687 Base-Backbone interact. energy: 0.840 local terms energy: -133.917903 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 3.651 (S_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: 91 Temperature: 1.300000 Total energy: -494.294305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.294305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.089304 (E_RNA) where: Base-Base interactions energy: -366.264 where: short stacking energy: -139.368 Base-Backbone interact. energy: -1.485 local terms energy: -127.340947 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -39.996 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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -488.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.919318 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -133.078 Base-Backbone interact. energy: 2.936 local terms energy: -127.243410 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -34.779 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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -611.277525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.277525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.521983 (E_RNA) where: Base-Base interactions energy: -439.465 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.001 local terms energy: -172.055896 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.408 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -596.711800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.711800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.015900 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.041 local terms energy: -158.218246 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -598.616224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.616224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.790902 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -169.677 Base-Backbone interact. energy: -0.003 local terms energy: -157.833651 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -51.867 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -582.248508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324233 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.003 local terms energy: -142.107402 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -564.865546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.865546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.113579 (E_RNA) where: Base-Base interactions energy: -421.050 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.478 local terms energy: -144.013111 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -43.492 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -535.461570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756688 (E_RNA) where: Base-Base interactions energy: -394.891 where: short stacking energy: -147.823 Base-Backbone interact. energy: -0.837 local terms energy: -141.028297 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -511.596275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.596275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.386670 (E_RNA) where: Base-Base interactions energy: -387.891 where: short stacking energy: -145.735 Base-Backbone interact. energy: 1.173 local terms energy: -125.668771 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -40.052 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -509.158125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.158125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159351 (E_RNA) where: Base-Base interactions energy: -380.074 where: short stacking energy: -129.379 Base-Backbone interact. energy: -0.653 local terms energy: -129.432141 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -494.050684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.050684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.304096 (E_RNA) where: Base-Base interactions energy: -373.137 where: short stacking energy: -140.350 Base-Backbone interact. energy: 2.838 local terms energy: -125.486209 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -489.723331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.723331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.002007 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -140.347 Base-Backbone interact. energy: -1.171 local terms energy: -112.484477 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -609.045298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.045298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.222580 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -171.576 Base-Backbone interact. energy: 1.249 local terms energy: -168.288062 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -594.735156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.735156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773054 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.123 local terms energy: -161.905598 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -594.147070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.147070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.365303 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.001 local terms energy: -157.948112 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -36.282 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -587.103630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.291733 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -167.020 Base-Backbone interact. energy: -0.238 local terms energy: -151.871148 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -50.708 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -556.052057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.052057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140769 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.672 local terms energy: -142.578141 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -532.604698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.604698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440769 (E_RNA) where: Base-Base interactions energy: -389.535 where: short stacking energy: -142.924 Base-Backbone interact. energy: 0.247 local terms energy: -145.153135 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -529.373674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.346553 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -145.415 Base-Backbone interact. energy: 0.737 local terms energy: -131.338634 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -495.479463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.479463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.826262 (E_RNA) where: Base-Base interactions energy: -380.248 where: short stacking energy: -139.643 Base-Backbone interact. energy: 1.271 local terms energy: -117.146412 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -9.916 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -486.401338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.401338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.978231 (E_RNA) where: Base-Base interactions energy: -367.757 where: short stacking energy: -134.442 Base-Backbone interact. energy: -2.103 local terms energy: -121.118184 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -493.963555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.963555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.202406 (E_RNA) where: Base-Base interactions energy: -352.013 where: short stacking energy: -122.975 Base-Backbone interact. energy: 0.265 local terms energy: -143.454533 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.913 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: 94 Temperature: 0.900000 Total energy: -603.957648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.967472 (E_RNA) where: Base-Base interactions energy: -437.494 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.000 local terms energy: -166.473720 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -51.049 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -599.517382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.769603 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.001 local terms energy: -162.675767 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.354 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -591.015028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242554 (E_RNA) where: Base-Base interactions energy: -434.507 where: short stacking energy: -167.415 Base-Backbone interact. energy: -0.001 local terms energy: -156.733874 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -579.626091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.995595 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.590 local terms energy: -155.735477 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -48.627 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: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -565.345497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.101658 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.693 local terms energy: -149.278827 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -520.283494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.283494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.327732 (E_RNA) where: Base-Base interactions energy: -385.679 where: short stacking energy: -146.689 Base-Backbone interact. energy: -0.249 local terms energy: -136.399749 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -513.644081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.644081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.820382 (E_RNA) where: Base-Base interactions energy: -377.218 where: short stacking energy: -136.026 Base-Backbone interact. energy: 1.971 local terms energy: -142.573508 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 4.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -512.800634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.800634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.012053 (E_RNA) where: Base-Base interactions energy: -374.907 where: short stacking energy: -138.344 Base-Backbone interact. energy: 1.400 local terms energy: -142.504299 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -506.160358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.160358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.497401 (E_RNA) where: Base-Base interactions energy: -373.842 where: short stacking energy: -136.399 Base-Backbone interact. energy: 0.069 local terms energy: -134.723955 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -485.044101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.044101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.962544 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -125.743 Base-Backbone interact. energy: 2.950 local terms energy: -116.236069 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -37.269 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: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -605.362887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.362887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.627767 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -174.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.507697 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.504 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: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -597.495936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455236 (E_RNA) where: Base-Base interactions energy: -434.243 where: short stacking energy: -167.719 Base-Backbone interact. energy: 0.339 local terms energy: -164.550778 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -593.121727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254778 (E_RNA) where: Base-Base interactions energy: -436.143 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.082 local terms energy: -157.029239 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -572.379156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.379156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.773016 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.001 local terms energy: -143.259713 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -564.417014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.417014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527401 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.351 local terms energy: -151.518907 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -41.733 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -516.455547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.455547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.350774 (E_RNA) where: Base-Base interactions energy: -377.923 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.295 local terms energy: -142.510287 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -513.652636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.652636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.058673 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -147.285 Base-Backbone interact. energy: 4.606 local terms energy: -124.240375 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -35.562 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: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -511.748593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.748593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437037 (E_RNA) where: Base-Base interactions energy: -388.950 where: short stacking energy: -138.905 Base-Backbone interact. energy: 2.140 local terms energy: -125.627039 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -495.942837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.942837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.845297 (E_RNA) where: Base-Base interactions energy: -372.851 where: short stacking energy: -136.287 Base-Backbone interact. energy: -0.626 local terms energy: -126.367544 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -501.483282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.483282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.108277 (E_RNA) where: Base-Base interactions energy: -381.969 where: short stacking energy: -143.099 Base-Backbone interact. energy: 2.671 local terms energy: -122.810450 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -604.233663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.233663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.562526 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.122 local terms energy: -163.706396 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -601.126236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.126236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.242582 (E_RNA) where: Base-Base interactions energy: -440.674 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.004 local terms energy: -161.935444 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -593.775398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.775398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.107248 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -171.626 Base-Backbone interact. energy: -0.001 local terms energy: -159.060833 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.274 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -582.776092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.776092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.038530 (E_RNA) where: Base-Base interactions energy: -428.920 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.005 local terms energy: -154.113449 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -49.364 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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -561.920285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.920285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234675 (E_RNA) where: Base-Base interactions energy: -422.743 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.148 local terms energy: -139.343102 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -42.930 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -514.489116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.489116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.842532 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -139.511 Base-Backbone interact. energy: 1.234 local terms energy: -146.374241 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -519.630534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.630534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129429 (E_RNA) where: Base-Base interactions energy: -381.368 where: short stacking energy: -143.088 Base-Backbone interact. energy: 1.474 local terms energy: -142.236096 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -510.453452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.453452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.368954 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -142.078 Base-Backbone interact. energy: 0.378 local terms energy: -137.081399 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -493.416245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.416245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.213635 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -133.774 Base-Backbone interact. energy: -0.655 local terms energy: -121.374374 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -485.732845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.732845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.436555 (E_RNA) where: Base-Base interactions energy: -359.636 where: short stacking energy: -135.382 Base-Backbone interact. energy: 1.531 local terms energy: -128.331880 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -604.321611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387087 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.008 local terms energy: -162.710854 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.842 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: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -595.927102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.102159 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.001 local terms energy: -163.125081 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -597.668201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.668201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.902382 (E_RNA) where: Base-Base interactions energy: -428.968 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.047 local terms energy: -169.390707 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.234 (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: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -591.275543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.275543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.367197 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.004 local terms energy: -163.283728 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -49.332 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: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -558.492425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684654 (E_RNA) where: Base-Base interactions energy: -413.434 where: short stacking energy: -156.999 Base-Backbone interact. energy: -0.962 local terms energy: -144.393710 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.192 (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: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -517.201972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.201972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.669239 (E_RNA) where: Base-Base interactions energy: -385.285 where: short stacking energy: -142.863 Base-Backbone interact. energy: -1.532 local terms energy: -131.852541 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -530.428640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.428640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.441190 (E_RNA) where: Base-Base interactions energy: -379.190 where: short stacking energy: -140.771 Base-Backbone interact. energy: -0.486 local terms energy: -152.300134 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -510.224436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.224436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.832312 (E_RNA) where: Base-Base interactions energy: -386.534 where: short stacking energy: -138.057 Base-Backbone interact. energy: -0.418 local terms energy: -123.880254 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -37.284 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: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -499.534604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.534604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.794001 (E_RNA) where: Base-Base interactions energy: -372.718 where: short stacking energy: -135.611 Base-Backbone interact. energy: -0.862 local terms energy: -127.213729 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -485.239756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.239756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.301514 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -129.861 Base-Backbone interact. energy: -0.426 local terms energy: -128.964575 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -606.480757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.803911 (E_RNA) where: Base-Base interactions energy: -440.784 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.041 local terms energy: -165.978547 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -603.731763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.731763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.968353 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.239 local terms energy: -166.672852 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -596.694288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.945813 (E_RNA) where: Base-Base interactions energy: -434.945 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -162.790535 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -591.710101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992579 (E_RNA) where: Base-Base interactions energy: -433.995 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.157 local terms energy: -159.184400 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -569.056962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.056962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.470770 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -163.408 Base-Backbone interact. energy: -0.687 local terms energy: -147.103318 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.923 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: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -503.438439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.438439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.115933 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -133.934 Base-Backbone interact. energy: 1.622 local terms energy: -137.584133 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -509.982840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.963398 (E_RNA) where: Base-Base interactions energy: -373.262 where: short stacking energy: -131.420 Base-Backbone interact. energy: -0.147 local terms energy: -138.554078 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -35.664 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -504.837904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.837904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.237822 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -132.319 Base-Backbone interact. energy: 0.350 local terms energy: -138.170566 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -497.125229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.125229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.121239 (E_RNA) where: Base-Base interactions energy: -375.428 where: short stacking energy: -142.398 Base-Backbone interact. energy: -0.520 local terms energy: -122.172893 where: bonds (distance) C4'-P energy: -11.127 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -495.454629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.454629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.968220 (E_RNA) where: Base-Base interactions energy: -381.346 where: short stacking energy: -135.503 Base-Backbone interact. energy: 0.165 local terms energy: -115.232465 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -604.453124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.591821 (E_RNA) where: Base-Base interactions energy: -441.719 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.002 local terms energy: -162.871194 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.573 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: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -600.543237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.543237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924463 (E_RNA) where: Base-Base interactions energy: -436.115 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.242 local terms energy: -165.442192 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.934 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -592.695064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.695064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.186659 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.001 local terms energy: -163.940996 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.339 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -577.420847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.420847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.655196 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.502 local terms energy: -147.041774 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -552.297870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.297870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547770 (E_RNA) where: Base-Base interactions energy: -413.610 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.161 local terms energy: -138.951926 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -519.385554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.385554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113104 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.263 local terms energy: -136.715901 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 6.728 (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: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -502.375919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.375919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.978351 (E_RNA) where: Base-Base interactions energy: -371.920 where: short stacking energy: -143.418 Base-Backbone interact. energy: 0.266 local terms energy: -135.324697 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -507.135736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.135736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.232467 (E_RNA) where: Base-Base interactions energy: -381.705 where: short stacking energy: -144.021 Base-Backbone interact. energy: -1.291 local terms energy: -125.236133 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -36.681 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: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -484.826573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.826573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.674017 (E_RNA) where: Base-Base interactions energy: -362.734 where: short stacking energy: -136.186 Base-Backbone interact. energy: 0.783 local terms energy: -125.188556 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -500.200982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.200982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.291404 (E_RNA) where: Base-Base interactions energy: -376.727 where: short stacking energy: -132.835 Base-Backbone interact. energy: -2.051 local terms energy: -122.513401 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -599.401953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.401953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868516 (E_RNA) where: Base-Base interactions energy: -438.315 where: short stacking energy: -172.616 Base-Backbone interact. energy: -0.007 local terms energy: -161.749220 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -595.851738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.851738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.108345 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -166.760 Base-Backbone interact. energy: -0.004 local terms energy: -161.670021 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -592.674470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.674470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.850956 (E_RNA) where: Base-Base interactions energy: -427.228 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.003 local terms energy: -165.619887 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -48.444 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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -590.550831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.550831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.885373 (E_RNA) where: Base-Base interactions energy: -442.502 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.005 local terms energy: -148.765876 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -560.592912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.923983 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -160.793 Base-Backbone interact. energy: -1.201 local terms energy: -133.250256 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -522.293378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.293378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.945723 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -146.489 Base-Backbone interact. energy: -1.371 local terms energy: -144.543631 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -521.930325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.930325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.751611 (E_RNA) where: Base-Base interactions energy: -400.335 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.935 local terms energy: -124.481679 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -506.442943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.442943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.867634 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -141.290 Base-Backbone interact. energy: 1.669 local terms energy: -128.111762 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -504.809295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.809295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.382182 (E_RNA) where: Base-Base interactions energy: -383.150 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.642 local terms energy: -122.292268 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -473.600044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.600044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.551763 (E_RNA) where: Base-Base interactions energy: -341.040 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.298 local terms energy: -134.213155 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -609.148488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.148488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.374127 (E_RNA) where: Base-Base interactions energy: -449.172 where: short stacking energy: -175.288 Base-Backbone interact. energy: -0.044 local terms energy: -160.158272 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -49.448 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -600.903580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.903580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228026 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.002 local terms energy: -164.319510 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.916 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: 101 Temperature: 1.000000 Total energy: -590.638676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.638676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025676 (E_RNA) where: Base-Base interactions energy: -425.610 where: short stacking energy: -170.316 Base-Backbone interact. energy: -0.292 local terms energy: -165.123059 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.281 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -574.929059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200958 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.438 local terms energy: -155.068382 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -578.182551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.182551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407914 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.001 local terms energy: -159.848081 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -532.672474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.672474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.104042 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -147.744 Base-Backbone interact. energy: -0.227 local terms energy: -135.467696 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -518.788136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.788136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.654591 (E_RNA) where: Base-Base interactions energy: -388.890 where: short stacking energy: -137.232 Base-Backbone interact. energy: -0.530 local terms energy: -132.234786 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -500.866773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.866773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423140 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -142.830 Base-Backbone interact. energy: 4.250 local terms energy: -131.615794 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 6.556 (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: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -500.979376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.979376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.469772 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -141.188 Base-Backbone interact. energy: -0.338 local terms energy: -111.718512 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -7.003 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -475.556885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.556885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.046135 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -139.855 Base-Backbone interact. energy: 1.598 local terms energy: -114.802915 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -598.589363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.589363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.844506 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -171.029 Base-Backbone interact. energy: -0.002 local terms energy: -159.679311 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -601.740260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.871376 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.122 local terms energy: -163.706613 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -51.688 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: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -588.023247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.023247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.283267 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.023 local terms energy: -150.898081 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -49.516 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -577.437931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.437931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.758321 (E_RNA) where: Base-Base interactions energy: -424.992 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.337 local terms energy: -152.430449 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -582.379637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.966278 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.000 local terms energy: -160.519944 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -547.819083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.819083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.812906 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.516 local terms energy: -140.372920 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -523.975404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.975404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028679 (E_RNA) where: Base-Base interactions energy: -380.830 where: short stacking energy: -136.602 Base-Backbone interact. energy: 1.025 local terms energy: -146.223905 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -506.554309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.554309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.593262 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -139.354 Base-Backbone interact. energy: 0.844 local terms energy: -131.859929 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -496.024572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.024572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965197 (E_RNA) where: Base-Base interactions energy: -364.290 where: short stacking energy: -133.422 Base-Backbone interact. energy: 0.816 local terms energy: -133.491161 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -468.859560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.859560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917022 (E_RNA) where: Base-Base interactions energy: -349.559 where: short stacking energy: -127.301 Base-Backbone interact. energy: -0.222 local terms energy: -123.136798 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -608.702219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.702219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906393 (E_RNA) where: Base-Base interactions energy: -445.957 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.576 local terms energy: -162.373703 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -52.077 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: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -594.834547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.834547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.901399 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -171.693 Base-Backbone interact. energy: -0.001 local terms energy: -150.214811 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.146 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.336205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.704256 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.119 local terms energy: -164.113609 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -50.698 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: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -591.756967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.756967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123863 (E_RNA) where: Base-Base interactions energy: -432.145 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.157 local terms energy: -159.822024 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.171 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: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -562.291046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.291046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450193 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.540 local terms energy: -145.117518 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -45.050 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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -534.619647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.181994 (E_RNA) where: Base-Base interactions energy: -395.723 where: short stacking energy: -146.144 Base-Backbone interact. energy: 1.983 local terms energy: -143.442267 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -529.258636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116316 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -134.242 Base-Backbone interact. energy: -0.234 local terms energy: -138.990970 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -39.985 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -499.227671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.227671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.143548 (E_RNA) where: Base-Base interactions energy: -367.314 where: short stacking energy: -136.645 Base-Backbone interact. energy: -0.408 local terms energy: -133.421603 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -494.064504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.064504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.768146 (E_RNA) where: Base-Base interactions energy: -366.420 where: short stacking energy: -130.443 Base-Backbone interact. energy: 1.061 local terms energy: -129.408862 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -37.744 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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -479.372839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.372839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.599990 (E_RNA) where: Base-Base interactions energy: -365.839 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.248 local terms energy: -114.512448 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -600.824181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.572054 (E_RNA) where: Base-Base interactions energy: -433.038 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.003 local terms energy: -168.531061 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -595.556382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.556382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.796291 (E_RNA) where: Base-Base interactions energy: -438.953 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.003 local terms energy: -156.973491 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -589.938846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.938846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.164032 (E_RNA) where: Base-Base interactions energy: -433.255 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.000 local terms energy: -156.909270 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -49.922 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -588.038330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.038330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.390990 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.001 local terms energy: -162.580499 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -564.803478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.803478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323177 (E_RNA) where: Base-Base interactions energy: -410.776 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.722 local terms energy: -153.824363 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -526.998379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.998379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.423532 (E_RNA) where: Base-Base interactions energy: -382.585 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.087 local terms energy: -145.751196 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 1.425 (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: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -515.660278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.660278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.301278 (E_RNA) where: Base-Base interactions energy: -385.047 where: short stacking energy: -144.097 Base-Backbone interact. energy: 2.201 local terms energy: -133.455796 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -507.631354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.631354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.957699 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -134.342 Base-Backbone interact. energy: 3.631 local terms energy: -137.347174 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -37.235 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -501.063964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.063964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506913 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.356 local terms energy: -130.628526 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -37.631 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: 104 Temperature: 1.350000 Total energy: -498.331826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.331826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.450927 (E_RNA) where: Base-Base interactions energy: -385.377 where: short stacking energy: -139.047 Base-Backbone interact. energy: -0.823 local terms energy: -113.251320 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -612.355915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.355915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.552685 (E_RNA) where: Base-Base interactions energy: -438.889 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.001 local terms energy: -173.662739 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -34.283 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -51.276 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: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -611.883085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.883085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.967565 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.002 local terms energy: -170.269525 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -50.704 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: 105 Temperature: 1.000000 Total energy: -600.895639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.131112 (E_RNA) where: Base-Base interactions energy: -433.052 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.003 local terms energy: -168.076285 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -590.171952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.171952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380962 (E_RNA) where: Base-Base interactions energy: -425.648 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.007 local terms energy: -164.726382 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -50.440 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: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -559.499632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313129 (E_RNA) where: Base-Base interactions energy: -410.445 where: short stacking energy: -154.555 Base-Backbone interact. energy: -1.250 local terms energy: -150.794330 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -520.132217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.395789 (E_RNA) where: Base-Base interactions energy: -385.332 where: short stacking energy: -143.618 Base-Backbone interact. energy: 0.063 local terms energy: -137.126863 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -508.462836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.462836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278538 (E_RNA) where: Base-Base interactions energy: -374.460 where: short stacking energy: -136.544 Base-Backbone interact. energy: -2.002 local terms energy: -136.817037 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -508.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.868338 (E_RNA) where: Base-Base interactions energy: -388.039 where: short stacking energy: -142.509 Base-Backbone interact. energy: 1.026 local terms energy: -123.855847 where: bonds (distance) C4'-P energy: -11.566 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -485.802104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.802104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.512820 (E_RNA) where: Base-Base interactions energy: -358.435 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.734 local terms energy: -128.343684 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -484.291645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.291645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.201761 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -140.866 Base-Backbone interact. energy: 1.445 local terms energy: -133.466897 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -601.687699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.293710 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.000 local terms energy: -166.091467 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -52.226 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -594.516699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.866974 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -165.280 Base-Backbone interact. energy: -0.000 local terms energy: -162.064971 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.434 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: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -588.465942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.761773 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -171.065 Base-Backbone interact. energy: -0.000 local terms energy: -150.107745 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -590.690060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.690060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.859994 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.015 local terms energy: -159.472915 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -50.223 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: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -555.432965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.432965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.650822 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.460 local terms energy: -134.720209 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -45.343 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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -531.550417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.550417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.844876 (E_RNA) where: Base-Base interactions energy: -390.547 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.982 local terms energy: -142.316176 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -39.598 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: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -510.553630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.553630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.990921 (E_RNA) where: Base-Base interactions energy: -375.801 where: short stacking energy: -134.225 Base-Backbone interact. energy: 0.803 local terms energy: -139.643001 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.651 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -501.701768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.701768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.516071 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -139.490 Base-Backbone interact. energy: 0.848 local terms energy: -127.656401 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 4.814 (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: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -492.020341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.020341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.131018 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -135.418 Base-Backbone interact. energy: 1.305 local terms energy: -129.816647 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -490.252202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.252202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248936 (E_RNA) where: Base-Base interactions energy: -368.783 where: short stacking energy: -131.702 Base-Backbone interact. energy: -0.408 local terms energy: -122.058071 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -607.572741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.572741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.592919 (E_RNA) where: Base-Base interactions energy: -446.690 where: short stacking energy: -174.571 Base-Backbone interact. energy: -0.123 local terms energy: -160.780052 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -604.872824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.872824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.994908 (E_RNA) where: Base-Base interactions energy: -435.498 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.041 local terms energy: -169.455596 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -588.573281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044185 (E_RNA) where: Base-Base interactions energy: -433.243 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.001 local terms energy: -156.001169 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -588.799925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.799925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.106297 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.000 local terms energy: -162.568877 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -557.422196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.422196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.944872 (E_RNA) where: Base-Base interactions energy: -416.433 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.103 local terms energy: -141.934805 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -515.153310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.153310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.801925 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -139.661 Base-Backbone interact. energy: 2.643 local terms energy: -132.737705 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -521.773657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.773657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.556082 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.508 local terms energy: -131.809969 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 4.782 (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: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -507.080056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.080056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.721371 (E_RNA) where: Base-Base interactions energy: -373.026 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.436 local terms energy: -135.259295 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -31.336 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -38.925 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: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -508.625852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.625852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.875902 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -136.870 Base-Backbone interact. energy: 2.356 local terms energy: -135.464012 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -474.731349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.731349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.834861 (E_RNA) where: Base-Base interactions energy: -358.798 where: short stacking energy: -133.035 Base-Backbone interact. energy: -0.332 local terms energy: -119.704548 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -605.607423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.607423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.020597 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.003 local terms energy: -164.404063 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -590.959817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.959817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104787 (E_RNA) where: Base-Base interactions energy: -433.621 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.001 local terms energy: -157.836090 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.145 (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: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -591.846554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.846554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.439073 (E_RNA) where: Base-Base interactions energy: -429.623 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.003 local terms energy: -162.812804 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -49.707 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -582.237435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554001 (E_RNA) where: Base-Base interactions energy: -427.373 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.001 local terms energy: -155.179878 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -557.706338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.706338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836967 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -154.959 Base-Backbone interact. energy: -0.840 local terms energy: -143.435828 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -44.497 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: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -523.924935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.924935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575327 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.446 local terms energy: -134.899123 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -510.634406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.634406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.679171 (E_RNA) where: Base-Base interactions energy: -374.160 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.298 local terms energy: -137.221856 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -509.025335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.025335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284844 (E_RNA) where: Base-Base interactions energy: -370.886 where: short stacking energy: -138.888 Base-Backbone interact. energy: -0.485 local terms energy: -138.913564 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -501.504601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.504601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.136777 (E_RNA) where: Base-Base interactions energy: -382.320 where: short stacking energy: -143.550 Base-Backbone interact. energy: -1.778 local terms energy: -118.038270 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -477.003836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.003836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.180674 (E_RNA) where: Base-Base interactions energy: -359.247 where: short stacking energy: -136.453 Base-Backbone interact. energy: -0.126 local terms energy: -125.807590 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -602.675691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.675691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061287 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.000 local terms energy: -168.964747 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -602.665686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.024084 (E_RNA) where: Base-Base interactions energy: -443.005 where: short stacking energy: -173.148 Base-Backbone interact. energy: -0.283 local terms energy: -159.735271 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -588.610962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714993 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.002 local terms energy: -159.965880 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -580.996014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.490384 (E_RNA) where: Base-Base interactions energy: -426.885 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.001 local terms energy: -154.604684 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -550.329126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.656333 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.041 local terms energy: -143.736827 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -45.806 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: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -528.589656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.589656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721632 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -138.897 Base-Backbone interact. energy: -2.512 local terms energy: -145.457183 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -516.803384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.803384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.845189 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -142.854 Base-Backbone interact. energy: 1.026 local terms energy: -127.118105 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -510.683192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.683192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.100155 (E_RNA) where: Base-Base interactions energy: -383.372 where: short stacking energy: -142.047 Base-Backbone interact. energy: 0.427 local terms energy: -128.155193 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -487.250308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.250308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.174800 (E_RNA) where: Base-Base interactions energy: -362.158 where: short stacking energy: -136.758 Base-Backbone interact. energy: -1.078 local terms energy: -124.938416 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -33.256 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: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -484.626181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.626181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.045040 (E_RNA) where: Base-Base interactions energy: -368.071 where: short stacking energy: -138.154 Base-Backbone interact. energy: 1.494 local terms energy: -119.467317 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -610.567783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.567783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.590335 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.002 local terms energy: -167.228736 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -594.476163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895858 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.002 local terms energy: -170.574071 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -588.430290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.430290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713824 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.000 local terms energy: -159.661330 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.732 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -586.676646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.676646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.777150 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.002 local terms energy: -157.494805 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -571.911190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.911190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285735 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.003 local terms energy: -159.123834 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -532.679055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.679055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.984515 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -140.742 Base-Backbone interact. energy: -1.849 local terms energy: -151.044278 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -517.660202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.660202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.156939 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -137.677 Base-Backbone interact. energy: -0.658 local terms energy: -127.455250 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.217 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -534.462131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.462131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.391229 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -151.381 Base-Backbone interact. energy: 1.105 local terms energy: -142.420387 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -490.837680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.837680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.868509 (E_RNA) where: Base-Base interactions energy: -365.165 where: short stacking energy: -124.669 Base-Backbone interact. energy: 0.722 local terms energy: -127.425207 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -35.321 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: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -484.858889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.858889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.236731 (E_RNA) where: Base-Base interactions energy: -354.642 where: short stacking energy: -127.520 Base-Backbone interact. energy: -0.277 local terms energy: -131.318274 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -604.418474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.418474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.766220 (E_RNA) where: Base-Base interactions energy: -442.336 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.667 local terms energy: -161.763269 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -52.415 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -594.488734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.488734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.765889 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.001 local terms energy: -167.230039 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -594.720901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.720901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.089310 (E_RNA) where: Base-Base interactions energy: -431.600 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.291 local terms energy: -163.197953 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.834 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -561.856328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.074982 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.298 local terms energy: -149.370885 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -579.016243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.016243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.177923 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.003 local terms energy: -156.922705 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -49.558 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -523.471960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.471960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.379103 (E_RNA) where: Base-Base interactions energy: -379.845 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.914 local terms energy: -143.620470 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -520.763225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.763225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.023009 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -141.029 Base-Backbone interact. energy: 0.154 local terms energy: -140.353025 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -511.940908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.940908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005534 (E_RNA) where: Base-Base interactions energy: -377.312 where: short stacking energy: -141.084 Base-Backbone interact. energy: 2.431 local terms energy: -138.123883 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -470.605920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.605920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.648761 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -133.876 Base-Backbone interact. energy: -0.169 local terms energy: -117.395902 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 4.043 (S_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: 111 Temperature: 1.350000 Total energy: -484.065608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.065608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.182227 (E_RNA) where: Base-Base interactions energy: -359.114 where: short stacking energy: -128.827 Base-Backbone interact. energy: -2.529 local terms energy: -128.538570 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -610.085617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.553729 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -174.658 Base-Backbone interact. energy: -0.000 local terms energy: -168.458686 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -52.046 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -594.132703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.221982 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.002 local terms energy: -160.081751 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -589.846568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.846568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.435732 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.002 local terms energy: -160.682429 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -559.016449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.016449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006193 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.017 local terms energy: -151.930844 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -578.235881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.271486 (E_RNA) where: Base-Base interactions energy: -431.214 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.002 local terms energy: -147.055529 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.801 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: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -530.660977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.660977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.785807 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.000 local terms energy: -137.010607 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -510.505826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.505826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.999898 (E_RNA) where: Base-Base interactions energy: -370.006 where: short stacking energy: -140.671 Base-Backbone interact. energy: -0.415 local terms energy: -143.359693 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -512.356013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.356013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856390 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -136.660 Base-Backbone interact. energy: -0.546 local terms energy: -142.795066 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -40.711 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: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -487.322354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.790775 (E_RNA) where: Base-Base interactions energy: -353.994 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.363 local terms energy: -137.433925 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -473.975232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.975232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.975922 (E_RNA) where: Base-Base interactions energy: -348.865 where: short stacking energy: -123.714 Base-Backbone interact. energy: -0.183 local terms energy: -125.928119 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.118181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.118181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.339265 (E_RNA) where: Base-Base interactions energy: -447.999 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.245 local terms energy: -162.095493 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -50.463 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: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -589.782725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.782725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.239776 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.010 local terms energy: -162.778738 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -589.286285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779821 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -164.249 Base-Backbone interact. energy: -0.003 local terms energy: -165.293286 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -572.496874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651368 (E_RNA) where: Base-Base interactions energy: -428.496 where: short stacking energy: -166.525 Base-Backbone interact. energy: -0.001 local terms energy: -144.154780 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.513 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: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -551.552210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.552210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.714694 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.815 local terms energy: -144.659661 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -44.623 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: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -523.077753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420697 (E_RNA) where: Base-Base interactions energy: -386.061 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.465 local terms energy: -136.894965 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -515.469158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.469158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.562740 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -134.338 Base-Backbone interact. energy: -0.370 local terms energy: -144.461904 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -40.875 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: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -523.943717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.943717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.481095 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.284 local terms energy: -132.196396 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -514.905994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.905994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.829701 (E_RNA) where: Base-Base interactions energy: -396.012 where: short stacking energy: -145.302 Base-Backbone interact. energy: 4.180 local terms energy: -124.998089 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -472.149539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.149539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.669766 (E_RNA) where: Base-Base interactions energy: -350.128 where: short stacking energy: -135.993 Base-Backbone interact. energy: -0.097 local terms energy: -124.591830 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -609.059207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.059207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.170655 (E_RNA) where: Base-Base interactions energy: -448.974 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.195721 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -586.664429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.664429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765268 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.007 local terms energy: -154.543224 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -584.697712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.697712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.955910 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.006 local terms energy: -154.628950 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -582.275410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.275410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.531035 (E_RNA) where: Base-Base interactions energy: -432.158 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.001 local terms energy: -150.371491 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.992 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -536.910247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.910247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.506220 (E_RNA) where: Base-Base interactions energy: -405.929 where: short stacking energy: -147.165 Base-Backbone interact. energy: 2.781 local terms energy: -134.358175 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -37.598 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: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -548.628481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.628481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.104526 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.308 local terms energy: -153.452987 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -44.948 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: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -511.499659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.499659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.371026 (E_RNA) where: Base-Base interactions energy: -385.075 where: short stacking energy: -140.886 Base-Backbone interact. energy: 0.356 local terms energy: -130.651956 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -41.421 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -511.957867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.957867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.319479 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -145.691 Base-Backbone interact. energy: -0.044 local terms energy: -133.921214 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 3.362 (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: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -500.735781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.735781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.387698 (E_RNA) where: Base-Base interactions energy: -375.628 where: short stacking energy: -139.915 Base-Backbone interact. energy: -1.145 local terms energy: -125.614504 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 1.652 (S_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: 114 Temperature: 1.350000 Total energy: -472.554162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.554162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.497266 (E_RNA) where: Base-Base interactions energy: -343.134 where: short stacking energy: -120.356 Base-Backbone interact. energy: -1.406 local terms energy: -131.957295 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -606.077203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000583 (E_RNA) where: Base-Base interactions energy: -432.742 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -174.257505 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -52.070 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: 2, replica: 9 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -593.183550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.183550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.371096 (E_RNA) where: Base-Base interactions energy: -429.515 where: short stacking energy: -165.722 Base-Backbone interact. energy: -0.003 local terms energy: -163.853126 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -591.163792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.374319 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.825847 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.498 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -589.995820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310585 (E_RNA) where: Base-Base interactions energy: -440.169 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.003 local terms energy: -150.139122 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -533.577397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.577397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.129774 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -147.458 Base-Backbone interact. energy: -0.793 local terms energy: -141.448073 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -553.350878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030306 (E_RNA) where: Base-Base interactions energy: -404.634 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.346 local terms energy: -153.216569 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -507.227103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.227103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.907666 (E_RNA) where: Base-Base interactions energy: -375.301 where: short stacking energy: -135.147 Base-Backbone interact. energy: 5.084 local terms energy: -137.690142 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -512.984850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.984850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.285563 (E_RNA) where: Base-Base interactions energy: -380.400 where: short stacking energy: -141.669 Base-Backbone interact. energy: -1.252 local terms energy: -136.633009 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 5.301 (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: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -480.922371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.922371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.746222 (E_RNA) where: Base-Base interactions energy: -371.588 where: short stacking energy: -133.402 Base-Backbone interact. energy: 1.769 local terms energy: -114.436300 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -459.601129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.601129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031046 (E_RNA) where: Base-Base interactions energy: -353.310 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.746 local terms energy: -108.975150 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -8.031 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -604.273670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.273670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.433729 (E_RNA) where: Base-Base interactions energy: -441.798 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.576 local terms energy: -162.059531 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.841 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: 116 Temperature: 0.950000 Total energy: -605.705584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.705584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.015674 (E_RNA) where: Base-Base interactions energy: -439.863 where: short stacking energy: -171.975 Base-Backbone interact. energy: -0.001 local terms energy: -166.150986 where: bonds (distance) C4'-P energy: -32.199 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -588.174811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.174811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538065 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.640393 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -587.390809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.390809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.472377 (E_RNA) where: Base-Base interactions energy: -433.641 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.018 local terms energy: -153.812794 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -560.479554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.734298 (E_RNA) where: Base-Base interactions energy: -408.520 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.173 local terms energy: -152.636887 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -520.714752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.108668 (E_RNA) where: Base-Base interactions energy: -392.727 where: short stacking energy: -142.009 Base-Backbone interact. energy: 2.489 local terms energy: -132.096623 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 1.394 (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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -505.550892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.550892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.195815 (E_RNA) where: Base-Base interactions energy: -383.992 where: short stacking energy: -138.773 Base-Backbone interact. energy: 0.872 local terms energy: -127.075496 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -38.429 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: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -497.098187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.098187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.182958 (E_RNA) where: Base-Base interactions energy: -370.036 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.943 local terms energy: -127.204142 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -37.589 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -490.992570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.992570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.849219 (E_RNA) where: Base-Base interactions energy: -370.680 where: short stacking energy: -133.420 Base-Backbone interact. energy: 2.444 local terms energy: -124.613057 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -483.446730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.446730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.984032 (E_RNA) where: Base-Base interactions energy: -355.793 where: short stacking energy: -133.031 Base-Backbone interact. energy: -0.017 local terms energy: -132.174364 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -602.229011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.229011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.609411 (E_RNA) where: Base-Base interactions energy: -440.062 where: short stacking energy: -171.337 Base-Backbone interact. energy: -0.005 local terms energy: -162.542469 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -594.404660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.404660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.525648 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -168.450 Base-Backbone interact. energy: -0.001 local terms energy: -160.281098 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -596.530763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.530763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929364 (E_RNA) where: Base-Base interactions energy: -431.564 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.156 local terms energy: -165.209314 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.888 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -573.432148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821523 (E_RNA) where: Base-Base interactions energy: -415.507 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.190 local terms energy: -158.124138 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -45.868 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: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -586.825594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.825594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.434616 (E_RNA) where: Base-Base interactions energy: -429.265 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.360 local terms energy: -157.809784 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -519.744542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.744542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.759368 (E_RNA) where: Base-Base interactions energy: -383.683 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.998 local terms energy: -137.078244 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -38.901 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -516.925853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.925853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.078406 (E_RNA) where: Base-Base interactions energy: -380.298 where: short stacking energy: -140.151 Base-Backbone interact. energy: 1.049 local terms energy: -138.829485 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -499.143461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.143461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.989325 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -136.117 Base-Backbone interact. energy: -1.790 local terms energy: -116.797262 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -489.664180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.664180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.454038 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -140.874 Base-Backbone interact. energy: 0.055 local terms energy: -124.453751 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -488.781734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.781734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.961655 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -129.703 Base-Backbone interact. energy: -0.749 local terms energy: -125.951504 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -607.655931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.655931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.861503 (E_RNA) where: Base-Base interactions energy: -433.001 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.123 local terms energy: -174.737626 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -51.955 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: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -587.117817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412365 (E_RNA) where: Base-Base interactions energy: -440.374 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.001 local terms energy: -147.037423 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -50.599 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: 118 Temperature: 1.000000 Total energy: -592.647064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.647064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.934844 (E_RNA) where: Base-Base interactions energy: -435.402 where: short stacking energy: -169.269 Base-Backbone interact. energy: -0.001 local terms energy: -157.532414 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.383 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: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -575.123632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.557294 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.110 local terms energy: -150.745164 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -44.282 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -577.055299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290513 (E_RNA) where: Base-Base interactions energy: -429.826 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.001 local terms energy: -147.463472 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -47.511 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: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -528.001008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.761844 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -146.977 Base-Backbone interact. energy: 0.303 local terms energy: -143.086742 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -527.671119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.671119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.943760 (E_RNA) where: Base-Base interactions energy: -387.196 where: short stacking energy: -144.208 Base-Backbone interact. energy: 0.315 local terms energy: -141.176200 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -508.685674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.685674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.128753 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -131.054 Base-Backbone interact. energy: 3.824 local terms energy: -135.046387 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -37.225 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: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -496.868518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.868518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.492703 (E_RNA) where: Base-Base interactions energy: -367.835 where: short stacking energy: -135.930 Base-Backbone interact. energy: 1.535 local terms energy: -131.193202 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -480.880290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.326857 (E_RNA) where: Base-Base interactions energy: -367.703 where: short stacking energy: -129.777 Base-Backbone interact. energy: 1.909 local terms energy: -117.533589 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -607.245080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.245080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579613 (E_RNA) where: Base-Base interactions energy: -438.288 where: short stacking energy: -170.001 Base-Backbone interact. energy: -0.001 local terms energy: -169.290976 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -595.598018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.730773 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.247 local terms energy: -157.732114 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -586.374683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.743841 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.023 local terms energy: -161.320331 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -591.192573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.192573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.417758 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.001 local terms energy: -161.556161 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -564.601826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944802 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.008 local terms energy: -146.693588 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -521.606963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.606963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.890443 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -141.723 Base-Backbone interact. energy: 1.169 local terms energy: -132.153788 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -38.464 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: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -512.379642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.379642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.051981 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -131.244 Base-Backbone interact. energy: 0.204 local terms energy: -133.814396 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -528.748444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.748444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.036782 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -132.865 Base-Backbone interact. energy: -0.474 local terms energy: -147.589885 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -486.857683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.857683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.977048 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -128.264 Base-Backbone interact. energy: 0.331 local terms energy: -124.893358 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -484.722338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.722338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.665536 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -134.193 Base-Backbone interact. energy: -0.199 local terms energy: -113.421453 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -607.995632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414312 (E_RNA) where: Base-Base interactions energy: -440.774 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.001 local terms energy: -167.639319 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.826 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: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -598.043499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.202385 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.002 local terms energy: -158.116095 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -592.396139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.396139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.773369 (E_RNA) where: Base-Base interactions energy: -435.248 where: short stacking energy: -164.974 Base-Backbone interact. energy: -0.123 local terms energy: -157.401650 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -48.923 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: 120 Temperature: 1.050000 Total energy: -580.420706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.420706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813617 (E_RNA) where: Base-Base interactions energy: -429.585 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.001 local terms energy: -151.611050 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -565.421809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.030041 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.011 local terms energy: -147.449882 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -44.469 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: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -525.174743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.174743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.084308 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.331 local terms energy: -133.773648 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -521.465012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.465012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.704289 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -141.964 Base-Backbone interact. energy: 0.068 local terms energy: -138.677064 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -38.765 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: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -499.579980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.756525 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -131.062 Base-Backbone interact. energy: 0.783 local terms energy: -125.328112 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -491.352824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.352824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.478380 (E_RNA) where: Base-Base interactions energy: -366.762 where: short stacking energy: -130.436 Base-Backbone interact. energy: -1.425 local terms energy: -124.292030 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -473.383154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.383154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.563749 (E_RNA) where: Base-Base interactions energy: -357.236 where: short stacking energy: -129.445 Base-Backbone interact. energy: -0.873 local terms energy: -118.455190 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -608.824041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.013223 (E_RNA) where: Base-Base interactions energy: -452.898 where: short stacking energy: -174.543 Base-Backbone interact. energy: -0.283 local terms energy: -155.832232 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -50.762 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: 9 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -605.761540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.761540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.997180 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -172.467 Base-Backbone interact. energy: -0.001 local terms energy: -163.572899 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -50.154 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: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -595.550555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.550555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.104680 (E_RNA) where: Base-Base interactions energy: -435.260 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.000 local terms energy: -160.844275 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -50.611 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -580.245007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.245007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875896 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.003 local terms energy: -151.429652 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -560.379895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733596 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -154.739 Base-Backbone interact. energy: -0.043 local terms energy: -144.508936 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -523.879680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.879680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.001949 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.063 local terms energy: -139.702088 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -509.965218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.965218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.078277 (E_RNA) where: Base-Base interactions energy: -379.035 where: short stacking energy: -142.158 Base-Backbone interact. energy: 4.102 local terms energy: -136.549099 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1.113 (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: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -483.665559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.665559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.690370 (E_RNA) where: Base-Base interactions energy: -351.511 where: short stacking energy: -124.550 Base-Backbone interact. energy: 0.128 local terms energy: -136.531429 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -496.098897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.098897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.430336 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -130.487 Base-Backbone interact. energy: 0.657 local terms energy: -136.275803 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 4.331 (S_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: 121 Temperature: 1.350000 Total energy: -473.797921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.797921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.847672 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -134.721 Base-Backbone interact. energy: 1.276 local terms energy: -109.720134 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -607.669728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.669728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901713 (E_RNA) where: Base-Base interactions energy: -441.635 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.010 local terms energy: -166.256684 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -52.240 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -603.962101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.962101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.537181 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -175.435 Base-Backbone interact. energy: -0.001 local terms energy: -168.210478 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -582.955346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.955346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.292697 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -164.880 Base-Backbone interact. energy: -0.002 local terms energy: -156.326082 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.361 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -585.579312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.579312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.741072 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.001 local terms energy: -160.976725 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -556.031487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.287552 (E_RNA) where: Base-Base interactions energy: -410.030 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.079 local terms energy: -146.178995 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -525.771021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.771021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.709646 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -144.565 Base-Backbone interact. energy: 1.097 local terms energy: -138.974636 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -513.061279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.061279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.094026 (E_RNA) where: Base-Base interactions energy: -381.042 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.472 local terms energy: -133.580070 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -483.361023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.361023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.677321 (E_RNA) where: Base-Base interactions energy: -365.443 where: short stacking energy: -139.810 Base-Backbone interact. energy: 3.531 local terms energy: -122.765168 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -483.793592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.793592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504786 (E_RNA) where: Base-Base interactions energy: -364.620 where: short stacking energy: -133.680 Base-Backbone interact. energy: -0.397 local terms energy: -120.487858 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -480.592574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.592574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.417986 (E_RNA) where: Base-Base interactions energy: -359.105 where: short stacking energy: -131.952 Base-Backbone interact. energy: -0.602 local terms energy: -123.711055 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -603.615484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.615484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.974179 (E_RNA) where: Base-Base interactions energy: -440.819 where: short stacking energy: -176.187 Base-Backbone interact. energy: -0.001 local terms energy: -163.154465 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -600.596098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.926804 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.000 local terms energy: -163.228171 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -587.404542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.404542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107736 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -162.737 Base-Backbone interact. energy: -0.008 local terms energy: -160.737024 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -583.979101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.232131 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -163.008 Base-Backbone interact. energy: -0.045 local terms energy: -154.377915 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -547.864810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.864810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.141461 (E_RNA) where: Base-Base interactions energy: -413.889 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.195 local terms energy: -134.057048 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -42.290 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: 6, replica: 7 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -543.056604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.056604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911190 (E_RNA) where: Base-Base interactions energy: -395.262 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.801 local terms energy: -147.847984 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -501.073028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.729516 (E_RNA) where: Base-Base interactions energy: -361.107 where: short stacking energy: -131.338 Base-Backbone interact. energy: 4.499 local terms energy: -146.120944 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -481.320593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.320593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.450559 (E_RNA) where: Base-Base interactions energy: -367.014 where: short stacking energy: -137.236 Base-Backbone interact. energy: 1.439 local terms energy: -117.875360 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -488.439362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.439362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.143169 (E_RNA) where: Base-Base interactions energy: -365.744 where: short stacking energy: -136.313 Base-Backbone interact. energy: -1.839 local terms energy: -124.943082 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -498.020739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.667461 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -143.881 Base-Backbone interact. energy: 1.073 local terms energy: -132.861381 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -601.944425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.944425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.404482 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.000 local terms energy: -163.278681 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -598.979731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.979731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.122676 (E_RNA) where: Base-Base interactions energy: -430.734 where: short stacking energy: -168.402 Base-Backbone interact. energy: -0.001 local terms energy: -168.557167 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -590.117650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.117650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240663 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.008 local terms energy: -157.222613 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -46.407 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: 124 Temperature: 1.050000 Total energy: -580.405717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.405717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.615523 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.053 local terms energy: -155.534955 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -48.512 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: 124 Temperature: 1.100000 Total energy: -556.164705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.164705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470313 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.119 local terms energy: -139.630334 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -44.289 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: 7 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -534.851386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.472253 (E_RNA) where: Base-Base interactions energy: -395.158 where: short stacking energy: -146.346 Base-Backbone interact. energy: 1.978 local terms energy: -146.292475 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -496.883365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.883365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407003 (E_RNA) where: Base-Base interactions energy: -358.377 where: short stacking energy: -137.353 Base-Backbone interact. energy: 1.155 local terms energy: -142.184673 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -37.194 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: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -493.059334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.059334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.614731 (E_RNA) where: Base-Base interactions energy: -367.077 where: short stacking energy: -134.951 Base-Backbone interact. energy: 0.076 local terms energy: -126.613709 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -37.293 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -505.705903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.705903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.789420 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -140.565 Base-Backbone interact. energy: 0.342 local terms energy: -133.530944 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -38.641 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -453.799604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.799604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.268209 (E_RNA) where: Base-Base interactions energy: -338.164 where: short stacking energy: -127.262 Base-Backbone interact. energy: 2.185 local terms energy: -123.289073 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 5.469 (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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -607.172673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.172673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.396038 (E_RNA) where: Base-Base interactions energy: -445.586 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.042 local terms energy: -161.767755 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -593.408948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.408948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.613720 (E_RNA) where: Base-Base interactions energy: -425.632 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.002 local terms energy: -168.044681 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -590.459162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.459162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.146944 (E_RNA) where: Base-Base interactions energy: -430.634 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.000 local terms energy: -160.512168 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -585.442598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.442598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600015 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.000 local terms energy: -152.634151 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -557.531931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.531931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670570 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -150.185 Base-Backbone interact. energy: -0.004 local terms energy: -144.380650 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -46.064 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -514.519919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.519919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.977017 (E_RNA) where: Base-Base interactions energy: -386.724 where: short stacking energy: -147.878 Base-Backbone interact. energy: 2.542 local terms energy: -133.794555 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -510.849847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.849847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.170685 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -145.219 Base-Backbone interact. energy: 5.670 local terms energy: -126.592385 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -505.403040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.403040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.132076 (E_RNA) where: Base-Base interactions energy: -371.291 where: short stacking energy: -127.795 Base-Backbone interact. energy: 1.912 local terms energy: -136.753655 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -37.229 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: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -492.652392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.652392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.266156 (E_RNA) where: Base-Base interactions energy: -365.184 where: short stacking energy: -135.145 Base-Backbone interact. energy: -0.948 local terms energy: -130.133600 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -459.357922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.357922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.169727 (E_RNA) where: Base-Base interactions energy: -339.772 where: short stacking energy: -122.277 Base-Backbone interact. energy: 0.352 local terms energy: -126.338198 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -608.032099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.260704 (E_RNA) where: Base-Base interactions energy: -443.730 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.000 local terms energy: -164.530076 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -606.190489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.190489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.399737 (E_RNA) where: Base-Base interactions energy: -447.109 where: short stacking energy: -174.106 Base-Backbone interact. energy: -0.003 local terms energy: -159.288119 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -590.148226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.148226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.332394 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.164 local terms energy: -150.072244 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -583.297931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.297931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426450 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -160.844 Base-Backbone interact. energy: -0.000 local terms energy: -157.291458 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -547.171074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416530 (E_RNA) where: Base-Base interactions energy: -391.368 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.238 local terms energy: -155.811350 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -497.837304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.837304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.935081 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -133.822 Base-Backbone interact. energy: -1.106 local terms energy: -129.823246 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -34.638 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -512.562269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.562269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.243492 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -141.391 Base-Backbone interact. energy: 1.351 local terms energy: -135.623167 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -495.866938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.866938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.741421 (E_RNA) where: Base-Base interactions energy: -375.422 where: short stacking energy: -141.285 Base-Backbone interact. energy: 3.588 local terms energy: -128.906832 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -498.441855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.441855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.127028 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -137.676 Base-Backbone interact. energy: 0.385 local terms energy: -128.138258 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 4.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -456.667255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.667255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.981865 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -127.716 Base-Backbone interact. energy: 6.570 local terms energy: -117.276834 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 8.315 (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: 127 Temperature: 0.900000 Total energy: -599.590202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.590202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.779972 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -164.311 Base-Backbone interact. energy: -0.012 local terms energy: -168.769420 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -602.265943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.387435 (E_RNA) where: Base-Base interactions energy: -446.903 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.210 local terms energy: -155.274856 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.470 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: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -591.004241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.075649 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -172.121 Base-Backbone interact. energy: -0.001 local terms energy: -161.421015 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -560.799086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.130822 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.028 local terms energy: -153.207632 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -46.404 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: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -577.774219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.774219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351708 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.002 local terms energy: -161.081826 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -51.628 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -512.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.658924 (E_RNA) where: Base-Base interactions energy: -379.085 where: short stacking energy: -139.075 Base-Backbone interact. energy: -1.578 local terms energy: -132.995517 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -40.265 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: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -512.819323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.819323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.473785 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.071 local terms energy: -141.873751 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 4.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -499.616413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.616413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.970651 (E_RNA) where: Base-Base interactions energy: -360.182 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.643 local terms energy: -143.145778 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -498.431793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.431793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.622785 (E_RNA) where: Base-Base interactions energy: -382.016 where: short stacking energy: -142.722 Base-Backbone interact. energy: 1.220 local terms energy: -123.827121 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -451.260030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.260030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.224266 (E_RNA) where: Base-Base interactions energy: -326.655 where: short stacking energy: -119.641 Base-Backbone interact. energy: 0.660 local terms energy: -129.229661 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 3.964 (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: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -605.207176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.207176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485975 (E_RNA) where: Base-Base interactions energy: -438.200 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.001 local terms energy: -167.284867 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -50.723 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: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -588.886594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.886594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.696660 (E_RNA) where: Base-Base interactions energy: -433.879 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.001 local terms energy: -155.816396 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.624 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: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -602.056142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.301470 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -174.030 Base-Backbone interact. energy: -0.001 local terms energy: -159.564780 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -579.514681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.514681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.572593 (E_RNA) where: Base-Base interactions energy: -422.798 where: short stacking energy: -166.105 Base-Backbone interact. energy: -0.004 local terms energy: -156.771018 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -47.783 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: 128 Temperature: 1.100000 Total energy: -577.259100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.389389 (E_RNA) where: Base-Base interactions energy: -424.330 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.343 local terms energy: -152.764762 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -525.618655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.618655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.838145 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -137.652 Base-Backbone interact. energy: 2.106 local terms energy: -136.940017 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -495.842546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.842546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.441187 (E_RNA) where: Base-Base interactions energy: -368.950 where: short stacking energy: -137.502 Base-Backbone interact. energy: 0.975 local terms energy: -129.465449 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -35.303 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: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -502.743291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.743291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.974497 (E_RNA) where: Base-Base interactions energy: -371.840 where: short stacking energy: -133.032 Base-Backbone interact. energy: 0.563 local terms energy: -133.697024 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -488.716133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.716133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.887794 (E_RNA) where: Base-Base interactions energy: -359.200 where: short stacking energy: -134.623 Base-Backbone interact. energy: 1.309 local terms energy: -132.997250 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -451.242020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.242020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.110762 (E_RNA) where: Base-Base interactions energy: -343.195 where: short stacking energy: -121.137 Base-Backbone interact. energy: -0.547 local terms energy: -112.117922 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -605.461157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.461157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241033 (E_RNA) where: Base-Base interactions energy: -442.361 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.245 local terms energy: -163.635716 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -608.173278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.173278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.568237 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -170.513 Base-Backbone interact. energy: -0.578 local terms energy: -168.418255 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -588.625000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.771541 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.123 local terms energy: -157.493110 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -584.964675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559487 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.012 local terms energy: -151.004011 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -563.480251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894606 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.578 local terms energy: -139.991174 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -525.162901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.162901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.506693 (E_RNA) where: Base-Base interactions energy: -395.817 where: short stacking energy: -150.956 Base-Backbone interact. energy: 0.115 local terms energy: -131.804795 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -494.054508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.054508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729431 (E_RNA) where: Base-Base interactions energy: -360.177 where: short stacking energy: -135.413 Base-Backbone interact. energy: 1.424 local terms energy: -140.976366 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -483.365496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.365496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873903 (E_RNA) where: Base-Base interactions energy: -363.926 where: short stacking energy: -131.081 Base-Backbone interact. energy: 1.841 local terms energy: -121.788665 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -35.117 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -468.957952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.957952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.053173 (E_RNA) where: Base-Base interactions energy: -353.389 where: short stacking energy: -129.157 Base-Backbone interact. energy: -0.469 local terms energy: -127.195091 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -33.068 Dist. restrs. and SS energy: 12.095 (S_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: 129 Temperature: 1.350000 Total energy: -452.313709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.313709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.350091 (E_RNA) where: Base-Base interactions energy: -353.313 where: short stacking energy: -130.185 Base-Backbone interact. energy: 0.228 local terms energy: -101.264748 where: bonds (distance) C4'-P energy: -7.699 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -609.083476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.218819 (E_RNA) where: Base-Base interactions energy: -445.177 where: short stacking energy: -174.316 Base-Backbone interact. energy: -0.000 local terms energy: -164.041643 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -596.624818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.849958 (E_RNA) where: Base-Base interactions energy: -439.779 where: short stacking energy: -171.549 Base-Backbone interact. energy: 0.171 local terms energy: -157.242448 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -49.847 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: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -593.079559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414758 (E_RNA) where: Base-Base interactions energy: -434.138 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -159.428493 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -582.770769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.770769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805763 (E_RNA) where: Base-Base interactions energy: -418.468 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.004 local terms energy: -166.041959 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -572.456088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670776 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.001 local terms energy: -144.265304 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -46.327 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: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -537.527842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.257043 (E_RNA) where: Base-Base interactions energy: -393.414 where: short stacking energy: -148.621 Base-Backbone interact. energy: 2.458 local terms energy: -147.301265 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.363 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: 130 Temperature: 1.200000 Total energy: -501.602309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.602309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.588194 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -132.440 Base-Backbone interact. energy: -0.622 local terms energy: -129.062653 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -491.595850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.595850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.321781 (E_RNA) where: Base-Base interactions energy: -368.261 where: short stacking energy: -133.494 Base-Backbone interact. energy: -0.898 local terms energy: -124.162413 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -488.504306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.504306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.991840 (E_RNA) where: Base-Base interactions energy: -364.032 where: short stacking energy: -138.313 Base-Backbone interact. energy: 2.433 local terms energy: -127.392947 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -435.318500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.318500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.746136 (E_RNA) where: Base-Base interactions energy: -327.117 where: short stacking energy: -124.801 Base-Backbone interact. energy: 1.524 local terms energy: -116.152554 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 6.428 (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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -612.183535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.183535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.412746 (E_RNA) where: Base-Base interactions energy: -445.382 where: short stacking energy: -172.852 Base-Backbone interact. energy: -0.041 local terms energy: -166.990366 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -598.207311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.207311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367074 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.001 local terms energy: -166.972397 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -588.662351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.662351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904046 (E_RNA) where: Base-Base interactions energy: -432.655 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.003 local terms energy: -156.245975 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -49.096 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: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -575.592914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.592914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666632 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.001 local terms energy: -142.078879 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -576.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182287 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -163.459 Base-Backbone interact. energy: -0.002 local terms energy: -160.554825 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -51.168 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: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -535.758173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.758173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.655537 (E_RNA) where: Base-Base interactions energy: -397.431 where: short stacking energy: -141.745 Base-Backbone interact. energy: 1.179 local terms energy: -140.403736 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -43.017 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: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -506.617549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.617549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.439074 (E_RNA) where: Base-Base interactions energy: -378.310 where: short stacking energy: -142.559 Base-Backbone interact. energy: 2.911 local terms energy: -133.040206 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -516.741879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.741879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.667243 (E_RNA) where: Base-Base interactions energy: -397.570 where: short stacking energy: -148.070 Base-Backbone interact. energy: 7.212 local terms energy: -130.309214 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -35.391 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -483.813924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.813924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.994779 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -133.614 Base-Backbone interact. energy: 0.159 local terms energy: -128.192036 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -433.392747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.392747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.616482 (E_RNA) where: Base-Base interactions energy: -318.340 where: short stacking energy: -116.633 Base-Backbone interact. energy: 2.479 local terms energy: -120.755687 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -608.861183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.861183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.028812 (E_RNA) where: Base-Base interactions energy: -441.024 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.060 local terms energy: -167.944288 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.476 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -599.300151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.682602 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.433113 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -49.703 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: 132 Temperature: 1.000000 Total energy: -587.395913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445614 (E_RNA) where: Base-Base interactions energy: -431.466 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.003 local terms energy: -155.976890 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.364 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: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -581.393284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.393284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622694 (E_RNA) where: Base-Base interactions energy: -438.426 where: short stacking energy: -172.941 Base-Backbone interact. energy: -0.002 local terms energy: -143.194810 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -573.903597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.903597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156634 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.001 local terms energy: -157.069542 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -49.008 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: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -532.957216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.957216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.316458 (E_RNA) where: Base-Base interactions energy: -395.895 where: short stacking energy: -148.876 Base-Backbone interact. energy: 0.345 local terms energy: -138.766399 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -515.773786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.773786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.149431 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -130.754 Base-Backbone interact. energy: 0.339 local terms energy: -139.015194 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -479.168928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.168928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.368151 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -133.475 Base-Backbone interact. energy: -0.242 local terms energy: -117.418399 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -36.703 Dist. restrs. and SS energy: 6.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -481.855126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.855126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.669551 (E_RNA) where: Base-Base interactions energy: -358.011 where: short stacking energy: -134.418 Base-Backbone interact. energy: 1.311 local terms energy: -126.969385 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -454.880446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.880446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.937285 (E_RNA) where: Base-Base interactions energy: -316.137 where: short stacking energy: -123.212 Base-Backbone interact. energy: -0.661 local terms energy: -145.138926 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -609.871250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.871250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.101507 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.083 local terms energy: -168.143029 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -33.716 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.903 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -592.643910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.643910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.843604 (E_RNA) where: Base-Base interactions energy: -434.013 where: short stacking energy: -165.017 Base-Backbone interact. energy: -0.000 local terms energy: -159.193172 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -593.892491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.892491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.375580 (E_RNA) where: Base-Base interactions energy: -431.829 where: short stacking energy: -169.824 Base-Backbone interact. energy: -0.241 local terms energy: -162.304877 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -586.646856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.646856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.877690 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.003 local terms energy: -162.240811 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -579.634934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.634934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.908852 (E_RNA) where: Base-Base interactions energy: -425.231 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.007 local terms energy: -154.670491 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.905 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: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -521.163452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.163452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.267666 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -137.569 Base-Backbone interact. energy: -1.259 local terms energy: -143.524165 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -515.389202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.389202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.941843 (E_RNA) where: Base-Base interactions energy: -378.860 where: short stacking energy: -137.308 Base-Backbone interact. energy: -1.339 local terms energy: -137.742637 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -481.821502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.821502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.718220 (E_RNA) where: Base-Base interactions energy: -355.903 where: short stacking energy: -132.399 Base-Backbone interact. energy: 0.189 local terms energy: -131.004132 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -481.219828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.219828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.529206 (E_RNA) where: Base-Base interactions energy: -356.191 where: short stacking energy: -135.834 Base-Backbone interact. energy: -0.146 local terms energy: -128.192936 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 3.309 (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: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -405.042385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.042385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.219577 (E_RNA) where: Base-Base interactions energy: -304.049 where: short stacking energy: -115.289 Base-Backbone interact. energy: -0.479 local terms energy: -106.691802 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -605.673430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.673430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.905248 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -169.557 Base-Backbone interact. energy: -0.000 local terms energy: -166.011476 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -591.377633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.377633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.513851 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.001 local terms energy: -156.328920 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.111 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: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -596.085339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.479306 (E_RNA) where: Base-Base interactions energy: -428.595 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.001 local terms energy: -167.883151 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -581.302344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.302344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.483387 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.002 local terms energy: -143.872856 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -571.414971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.414971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.409213 (E_RNA) where: Base-Base interactions energy: -413.444 where: short stacking energy: -158.273 Base-Backbone interact. energy: -0.001 local terms energy: -158.963469 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -533.669077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.811634 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -142.467 Base-Backbone interact. energy: 1.917 local terms energy: -138.711113 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -40.029 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: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -517.559851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.559851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384040 (E_RNA) where: Base-Base interactions energy: -384.202 where: short stacking energy: -142.620 Base-Backbone interact. energy: -0.394 local terms energy: -134.787574 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -502.830857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.830857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.830373 (E_RNA) where: Base-Base interactions energy: -373.425 where: short stacking energy: -140.941 Base-Backbone interact. energy: -0.910 local terms energy: -130.495654 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -36.950 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -417.090924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.090924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.124488 (E_RNA) where: Base-Base interactions energy: -306.781 where: short stacking energy: -108.475 Base-Backbone interact. energy: -0.619 local terms energy: -112.725025 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -26.513 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -478.187215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.187215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.082425 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -134.183 Base-Backbone interact. energy: 1.637 local terms energy: -116.676287 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -606.285531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.285531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.572799 (E_RNA) where: Base-Base interactions energy: -443.421 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.002 local terms energy: -164.171918 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -593.752546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.752546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.164967 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.001 local terms energy: -162.791565 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -51.396 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -596.859859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115211 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -162.134374 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -576.140618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.140618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.391282 (E_RNA) where: Base-Base interactions energy: -428.535 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.457 local terms energy: -147.399267 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.499 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -571.507684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.958812 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.003 local terms energy: -150.256566 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -521.647761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.647761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.460622 (E_RNA) where: Base-Base interactions energy: -392.154 where: short stacking energy: -138.518 Base-Backbone interact. energy: 0.321 local terms energy: -133.627202 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -512.430882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.430882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.123192 (E_RNA) where: Base-Base interactions energy: -388.730 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.920 local terms energy: -128.473567 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -490.329352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.329352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.188614 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -131.869 Base-Backbone interact. energy: 3.752 local terms energy: -131.120280 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -419.183475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.183475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.871436 (E_RNA) where: Base-Base interactions energy: -318.540 where: short stacking energy: -111.564 Base-Backbone interact. energy: 0.831 local terms energy: -109.329089 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 7.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -487.667113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.667113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.980973 (E_RNA) where: Base-Base interactions energy: -378.425 where: short stacking energy: -136.246 Base-Backbone interact. energy: -0.707 local terms energy: -109.848891 where: bonds (distance) C4'-P energy: -11.835 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -602.947004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.947004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093549 (E_RNA) where: Base-Base interactions energy: -448.035 where: short stacking energy: -176.745 Base-Backbone interact. energy: -0.001 local terms energy: -155.058214 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.390470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.390470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.642068 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -167.802 Base-Backbone interact. energy: -0.002 local terms energy: -168.850883 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -603.846415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.046698 (E_RNA) where: Base-Base interactions energy: -436.668 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.000 local terms energy: -167.378719 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.872 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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -588.545594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.835493 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.580 local terms energy: -157.141488 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -532.069362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512719 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -143.332 Base-Backbone interact. energy: -1.372 local terms energy: -139.892433 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -562.626933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.626933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.785525 (E_RNA) where: Base-Base interactions energy: -422.973 where: short stacking energy: -161.016 Base-Backbone interact. energy: -0.000 local terms energy: -139.812306 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -505.390828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.390828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.491077 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -138.019 Base-Backbone interact. energy: 0.872 local terms energy: -111.779285 where: bonds (distance) C4'-P energy: -11.509 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -476.273581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.273581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.265362 (E_RNA) where: Base-Base interactions energy: -368.545 where: short stacking energy: -135.550 Base-Backbone interact. energy: 4.284 local terms energy: -113.005173 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -509.577505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.577505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.730521 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.540 local terms energy: -137.332975 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -410.062914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.062914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.851660 (E_RNA) where: Base-Base interactions energy: -300.808 where: short stacking energy: -109.399 Base-Backbone interact. energy: -0.483 local terms energy: -113.560919 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -26.400 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -606.970896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.970896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.214688 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -174.647 Base-Backbone interact. energy: -0.007 local terms energy: -162.991052 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -600.673214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.673214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.055281 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -171.877 Base-Backbone interact. energy: -0.042 local terms energy: -164.180070 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -51.721 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: 137 Temperature: 1.000000 Total energy: -598.866188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077029 (E_RNA) where: Base-Base interactions energy: -432.649 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.003 local terms energy: -166.805724 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -52.141 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -580.315579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.315579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947442 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.010 local terms energy: -153.052263 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -552.438326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.438326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463718 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -145.549 Base-Backbone interact. energy: 2.622 local terms energy: -151.150353 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -567.974062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.974062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219519 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.002 local terms energy: -155.359544 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -516.846185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.846185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.310846 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -142.793 Base-Backbone interact. energy: 0.296 local terms energy: -137.529169 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -488.378543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.378543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.759956 (E_RNA) where: Base-Base interactions energy: -352.967 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.225 local terms energy: -139.567775 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -492.782961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.782961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.166538 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -127.772 Base-Backbone interact. energy: 3.692 local terms energy: -119.742880 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.501 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: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -411.277157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.277157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.793578 (E_RNA) where: Base-Base interactions energy: -312.139 where: short stacking energy: -113.283 Base-Backbone interact. energy: -0.078 local terms energy: -106.576843 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 7.516 (S_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: 138 Temperature: 0.900000 Total energy: -602.977189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284258 (E_RNA) where: Base-Base interactions energy: -437.587 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.007 local terms energy: -165.689579 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -602.116685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383415 (E_RNA) where: Base-Base interactions energy: -437.720 where: short stacking energy: -163.528 Base-Backbone interact. energy: -0.001 local terms energy: -164.663200 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.035 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -589.308496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.678487 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.008 local terms energy: -154.572062 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -582.648267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.648267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.007763 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.575 local terms energy: -162.486830 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -544.521939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.521939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.695651 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -142.432 Base-Backbone interact. energy: 0.778 local terms energy: -147.763861 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -569.207204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.207204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453109 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.000 local terms energy: -138.678261 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -490.950176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.950176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.601455 (E_RNA) where: Base-Base interactions energy: -359.299 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.303 local terms energy: -134.999096 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -34.679 Dist. restrs. and SS energy: 3.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -518.186687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.186687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815260 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -138.138 Base-Backbone interact. energy: 1.787 local terms energy: -139.498555 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -483.867981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.867981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.801362 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -135.281 Base-Backbone interact. energy: 1.266 local terms energy: -112.014137 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -405.864608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.864608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.861771 (E_RNA) where: Base-Base interactions energy: -321.104 where: short stacking energy: -116.401 Base-Backbone interact. energy: 1.278 local terms energy: -90.035787 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -4.895 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -28.842 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -600.255512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.255512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.459520 (E_RNA) where: Base-Base interactions energy: -446.355 where: short stacking energy: -174.119 Base-Backbone interact. energy: -0.002 local terms energy: -154.102927 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.505 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: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -604.884524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.884524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114063 (E_RNA) where: Base-Base interactions energy: -441.444 where: short stacking energy: -167.623 Base-Backbone interact. energy: 0.476 local terms energy: -164.146278 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -589.293849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612457 (E_RNA) where: Base-Base interactions energy: -432.627 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.002 local terms energy: -156.983245 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -584.287953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.393748 (E_RNA) where: Base-Base interactions energy: -431.443 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.006 local terms energy: -153.111321 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -535.311133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.311133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.311545 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -139.913 Base-Backbone interact. energy: 0.382 local terms energy: -142.617655 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -42.179 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: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -572.583388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.583388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.052216 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -170.619 Base-Backbone interact. energy: -0.006 local terms energy: -144.610982 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -47.217 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -504.373853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.373853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.984602 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.645 local terms energy: -138.683247 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -512.352436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.352436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.750591 (E_RNA) where: Base-Base interactions energy: -372.379 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.314 local terms energy: -142.967866 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -515.255542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.255542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.408960 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -135.375 Base-Backbone interact. energy: 0.978 local terms energy: -137.472731 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.936 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: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -425.711206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.711206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.305347 (E_RNA) where: Base-Base interactions energy: -318.810 where: short stacking energy: -114.031 Base-Backbone interact. energy: -0.035 local terms energy: -110.460231 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -609.973768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.173109 (E_RNA) where: Base-Base interactions energy: -433.484 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.082 local terms energy: -176.606707 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -603.917110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.917110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411284 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -169.464 Base-Backbone interact. energy: -0.003 local terms energy: -171.601952 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -603.110778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.341577 (E_RNA) where: Base-Base interactions energy: -440.108 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.011 local terms energy: -163.222749 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.371 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -580.237183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.468391 (E_RNA) where: Base-Base interactions energy: -428.954 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.007 local terms energy: -151.507442 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -575.002648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.474144 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -154.755 Base-Backbone interact. energy: -0.000 local terms energy: -158.116494 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -544.041167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.368178 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -146.910 Base-Backbone interact. energy: -0.505 local terms energy: -151.019603 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -511.755228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.755228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.647980 (E_RNA) where: Base-Base interactions energy: -372.024 where: short stacking energy: -135.920 Base-Backbone interact. energy: 0.922 local terms energy: -142.545233 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -499.348397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.348397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.247831 (E_RNA) where: Base-Base interactions energy: -366.394 where: short stacking energy: -129.254 Base-Backbone interact. energy: 0.193 local terms energy: -135.047571 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -485.877905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.877905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.158285 (E_RNA) where: Base-Base interactions energy: -354.100 where: short stacking energy: -126.799 Base-Backbone interact. energy: 0.916 local terms energy: -134.973996 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -413.398613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.398613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.288795 (E_RNA) where: Base-Base interactions energy: -308.012 where: short stacking energy: -111.234 Base-Backbone interact. energy: 2.723 local terms energy: -114.000373 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -604.309301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.309301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.510042 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.008 local terms energy: -165.191888 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -34.139 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -596.509809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.509809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.758930 (E_RNA) where: Base-Base interactions energy: -434.212 where: short stacking energy: -169.025 Base-Backbone interact. energy: -0.211 local terms energy: -162.335842 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.042 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -595.029202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.207209 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -168.560 Base-Backbone interact. energy: -0.052 local terms energy: -167.395681 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -581.627093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.627093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.185657 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.001 local terms energy: -157.187187 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -586.069550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.362135 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.002 local terms energy: -158.094376 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.918 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -527.286849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.286849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590883 (E_RNA) where: Base-Base interactions energy: -385.174 where: short stacking energy: -140.739 Base-Backbone interact. energy: 0.506 local terms energy: -144.922517 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -527.220776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.220776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.950597 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.850 local terms energy: -142.918258 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -489.302232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.302232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.427684 (E_RNA) where: Base-Base interactions energy: -358.636 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.208 local terms energy: -131.583780 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -478.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.226415 (E_RNA) where: Base-Base interactions energy: -353.989 where: short stacking energy: -122.241 Base-Backbone interact. energy: -1.663 local terms energy: -125.573682 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -428.205585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.205585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682523 (E_RNA) where: Base-Base interactions energy: -311.943 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.509 local terms energy: -124.230817 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 8.477 (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: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -613.477299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.477299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.710989 (E_RNA) where: Base-Base interactions energy: -443.045 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.000 local terms energy: -170.665395 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -589.319566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.319566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.465349 (E_RNA) where: Base-Base interactions energy: -433.635 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.001 local terms energy: -155.828689 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -600.563058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.563058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357592 (E_RNA) where: Base-Base interactions energy: -431.437 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.159 local terms energy: -169.761851 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -36.296 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -588.834435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.834435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.105492 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.001 local terms energy: -154.754290 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -576.199543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.199543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.735004 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.001 local terms energy: -146.313745 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -529.072423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.594218 (E_RNA) where: Base-Base interactions energy: -393.338 where: short stacking energy: -147.967 Base-Backbone interact. energy: 0.854 local terms energy: -137.110126 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -38.449 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: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -482.180798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.180798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.675661 (E_RNA) where: Base-Base interactions energy: -363.458 where: short stacking energy: -129.448 Base-Backbone interact. energy: 2.605 local terms energy: -126.823273 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -521.623075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.623075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.962697 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -141.535 Base-Backbone interact. energy: 4.628 local terms energy: -136.120215 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -41.167 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -488.858626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.095133 (E_RNA) where: Base-Base interactions energy: -369.074 where: short stacking energy: -132.318 Base-Backbone interact. energy: 2.315 local terms energy: -126.336403 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 4.237 (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: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -400.474868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.474868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.705753 (E_RNA) where: Base-Base interactions energy: -301.766 where: short stacking energy: -102.030 Base-Backbone interact. energy: -0.032 local terms energy: -101.907939 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -16.260 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -24.595 Dist. restrs. and SS energy: 3.231 (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: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -598.181151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.181151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.792098 (E_RNA) where: Base-Base interactions energy: -435.404 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.145 local terms energy: -163.902367 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -606.891106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097792 (E_RNA) where: Base-Base interactions energy: -439.943 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.002 local terms energy: -167.561452 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -584.868017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.868017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.203905 (E_RNA) where: Base-Base interactions energy: -428.520 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.003 local terms energy: -157.941675 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -46.836 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -592.005794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.196362 (E_RNA) where: Base-Base interactions energy: -435.889 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.292 local terms energy: -156.015057 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -581.377187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.377187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695748 (E_RNA) where: Base-Base interactions energy: -427.604 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.002 local terms energy: -154.089677 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -529.949908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.949908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.724910 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -147.198 Base-Backbone interact. energy: -0.855 local terms energy: -134.199190 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -493.510017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.510017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.822214 (E_RNA) where: Base-Base interactions energy: -356.079 where: short stacking energy: -131.948 Base-Backbone interact. energy: 2.535 local terms energy: -141.278352 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -35.489 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -500.006493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.895304 (E_RNA) where: Base-Base interactions energy: -375.334 where: short stacking energy: -132.193 Base-Backbone interact. energy: 0.594 local terms energy: -126.155296 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -37.314 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -507.245890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.245890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.364565 (E_RNA) where: Base-Base interactions energy: -381.882 where: short stacking energy: -134.814 Base-Backbone interact. energy: 1.473 local terms energy: -129.955114 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -38.636 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: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -382.800200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.800200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.604552 (E_RNA) where: Base-Base interactions energy: -276.567 where: short stacking energy: -105.471 Base-Backbone interact. energy: -2.251 local terms energy: -114.786640 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 10.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.728003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.728003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.051375 (E_RNA) where: Base-Base interactions energy: -437.668 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.279 local terms energy: -172.103727 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -594.926009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.413393 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.021 local terms energy: -164.353693 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -588.412650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.412650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747318 (E_RNA) where: Base-Base interactions energy: -433.817 where: short stacking energy: -165.101 Base-Backbone interact. energy: -0.056 local terms energy: -154.874577 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.668 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: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -595.460199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.460199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805290 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -175.851 Base-Backbone interact. energy: -0.006 local terms energy: -152.629201 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -52.169 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: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -587.373050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473859 (E_RNA) where: Base-Base interactions energy: -428.980 where: short stacking energy: -163.629 Base-Backbone interact. energy: -0.003 local terms energy: -158.490615 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -532.552560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.552560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131546 (E_RNA) where: Base-Base interactions energy: -398.231 where: short stacking energy: -150.908 Base-Backbone interact. energy: 1.821 local terms energy: -136.721826 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -41.930 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: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -513.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.355192 (E_RNA) where: Base-Base interactions energy: -370.408 where: short stacking energy: -140.696 Base-Backbone interact. energy: 0.274 local terms energy: -146.221647 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -37.132 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -498.624359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.624359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.634996 (E_RNA) where: Base-Base interactions energy: -367.656 where: short stacking energy: -140.641 Base-Backbone interact. energy: -1.697 local terms energy: -135.282428 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -487.677192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.677192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.952667 (E_RNA) where: Base-Base interactions energy: -368.245 where: short stacking energy: -137.670 Base-Backbone interact. energy: -0.822 local terms energy: -119.885732 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -33.070 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: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -390.063155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.063155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.039856 (E_RNA) where: Base-Base interactions energy: -277.882 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.627 local terms energy: -120.530763 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 8.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.583203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.583203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.925802 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.004 local terms energy: -165.434314 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.121 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: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -592.906056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.906056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.454618 (E_RNA) where: Base-Base interactions energy: -444.272 where: short stacking energy: -172.605 Base-Backbone interact. energy: -0.124 local terms energy: -151.790719 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.733 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -595.185496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551902 (E_RNA) where: Base-Base interactions energy: -429.424 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.043 local terms energy: -166.085428 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -27.771 tors. eta vs tors. theta energy: -50.175 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: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -595.983236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.014323 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.290 local terms energy: -160.439631 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -574.820252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.820252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.866428 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -164.296 Base-Backbone interact. energy: -0.001 local terms energy: -151.344518 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -523.847966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.847966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146681 (E_RNA) where: Base-Base interactions energy: -385.040 where: short stacking energy: -135.890 Base-Backbone interact. energy: 1.815 local terms energy: -141.921984 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -517.148595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.148595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.620582 (E_RNA) where: Base-Base interactions energy: -380.849 where: short stacking energy: -140.885 Base-Backbone interact. energy: 1.238 local terms energy: -141.009337 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 3.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -514.752560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.752560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.000966 (E_RNA) where: Base-Base interactions energy: -380.401 where: short stacking energy: -144.056 Base-Backbone interact. energy: 0.290 local terms energy: -141.236577 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 3.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -486.829724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.829724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.483794 (E_RNA) where: Base-Base interactions energy: -353.979 where: short stacking energy: -132.447 Base-Backbone interact. energy: 2.052 local terms energy: -137.557020 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -370.355020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.355020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.589523 (E_RNA) where: Base-Base interactions energy: -287.641 where: short stacking energy: -108.114 Base-Backbone interact. energy: 3.710 local terms energy: -98.658730 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 12.235 (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: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -617.783378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.783378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.886958 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.001 local terms energy: -173.774993 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -594.198291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.198291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.366627 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -162.812 Base-Backbone interact. energy: -0.005 local terms energy: -160.369804 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -592.948398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.080551 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -166.578 Base-Backbone interact. energy: -0.043 local terms energy: -166.908389 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -50.441 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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -593.075440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.383599 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.001 local terms energy: -168.088149 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.956 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -575.953670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.953670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.010950 (E_RNA) where: Base-Base interactions energy: -417.531 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.002 local terms energy: -159.478029 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -514.910607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.910607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.098054 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -137.925 Base-Backbone interact. energy: -1.936 local terms energy: -145.129005 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -510.943349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.943349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.066465 (E_RNA) where: Base-Base interactions energy: -372.502 where: short stacking energy: -139.049 Base-Backbone interact. energy: 1.351 local terms energy: -141.915507 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -516.199751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.199751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.624508 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -133.241 Base-Backbone interact. energy: 0.709 local terms energy: -139.360543 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -513.171865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.813067 (E_RNA) where: Base-Base interactions energy: -385.977 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.367 local terms energy: -127.469003 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -354.175938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.175938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.851967 (E_RNA) where: Base-Base interactions energy: -259.565 where: short stacking energy: -107.109 Base-Backbone interact. energy: -0.618 local terms energy: -111.668587 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 17.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -603.794703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.794703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.456000 (E_RNA) where: Base-Base interactions energy: -434.083 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.006 local terms energy: -170.367460 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -49.921 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: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.449379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.449379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.740981 (E_RNA) where: Base-Base interactions energy: -432.072 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -167.667912 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -48.257 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -596.355401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.355401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.580006 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -171.131 Base-Backbone interact. energy: -0.005 local terms energy: -163.029974 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.999 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -582.172594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.172594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.695363 (E_RNA) where: Base-Base interactions energy: -425.247 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.001 local terms energy: -157.447662 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.961 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: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -581.340139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.340139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650138 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.123 local terms energy: -148.848682 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -35.946 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -48.357 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -518.086162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.212085 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -143.210 Base-Backbone interact. energy: 0.156 local terms energy: -140.669163 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -508.218163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.218163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771512 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -138.870 Base-Backbone interact. energy: 0.361 local terms energy: -129.233831 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 4.553 (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: 147 Temperature: 1.250000 Total energy: -510.704655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.704655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569002 (E_RNA) where: Base-Base interactions energy: -377.327 where: short stacking energy: -145.981 Base-Backbone interact. energy: 5.233 local terms energy: -144.474667 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -508.970803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.970803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.869091 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -140.815 Base-Backbone interact. energy: 5.390 local terms energy: -137.431661 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -358.662922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.662922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.566228 (E_RNA) where: Base-Base interactions energy: -278.852 where: short stacking energy: -100.265 Base-Backbone interact. energy: -0.523 local terms energy: -89.190571 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 9.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -601.567260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.567260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.722187 (E_RNA) where: Base-Base interactions energy: -439.660 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.000 local terms energy: -162.062017 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -605.373654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.485069 (E_RNA) where: Base-Base interactions energy: -442.114 where: short stacking energy: -169.580 Base-Backbone interact. energy: -0.003 local terms energy: -163.399339 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -579.912941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.912941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222110 (E_RNA) where: Base-Base interactions energy: -421.507 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.011 local terms energy: -158.910607 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -592.664087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.664087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226192 (E_RNA) where: Base-Base interactions energy: -436.389 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.001 local terms energy: -156.835912 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -574.067854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.067854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560451 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -159.080 Base-Backbone interact. energy: -0.004 local terms energy: -153.885513 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.598 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -522.228487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.228487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749405 (E_RNA) where: Base-Base interactions energy: -384.000 where: short stacking energy: -147.753 Base-Backbone interact. energy: 1.694 local terms energy: -140.443468 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -512.608936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.608936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.647612 (E_RNA) where: Base-Base interactions energy: -384.564 where: short stacking energy: -140.899 Base-Backbone interact. energy: 0.535 local terms energy: -133.618718 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -503.834994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.834994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.509350 (E_RNA) where: Base-Base interactions energy: -375.975 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.108 local terms energy: -129.426410 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -495.201673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.201673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.841974 (E_RNA) where: Base-Base interactions energy: -362.292 where: short stacking energy: -135.414 Base-Backbone interact. energy: 0.114 local terms energy: -134.663532 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -379.831853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.831853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.645420 (E_RNA) where: Base-Base interactions energy: -278.846 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.323 local terms energy: -106.476636 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -27.798 Dist. restrs. and SS energy: 5.814 (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: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -603.542824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.863362 (E_RNA) where: Base-Base interactions energy: -438.830 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.002 local terms energy: -165.031213 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -598.965076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450475 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -168.518 Base-Backbone interact. energy: -0.001 local terms energy: -168.347225 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -586.200035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.306083 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.000 local terms energy: -152.938542 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -48.419 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: 149 Temperature: 1.050000 Total energy: -588.601052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.601052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.972811 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.005 local terms energy: -156.421758 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -571.059200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.059200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509777 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.019 local terms energy: -151.212268 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -523.872383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.872383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.467065 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -137.286 Base-Backbone interact. energy: -0.252 local terms energy: -132.270147 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -42.194 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: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -498.423162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.423162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.402110 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -138.721 Base-Backbone interact. energy: 0.881 local terms energy: -123.812585 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -515.847773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.847773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.140140 (E_RNA) where: Base-Base interactions energy: -372.059 where: short stacking energy: -139.723 Base-Backbone interact. energy: -0.864 local terms energy: -144.216724 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -501.526278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.526278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.860073 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -139.112 Base-Backbone interact. energy: 2.423 local terms energy: -132.888047 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -363.679969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.679969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.533669 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -96.018 Base-Backbone interact. energy: 1.588 local terms energy: -104.831148 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -603.846523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.196484 (E_RNA) where: Base-Base interactions energy: -434.352 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.001 local terms energy: -169.843557 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -50.887 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -604.112434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.112434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.614952 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -173.672 Base-Backbone interact. energy: 0.265 local terms energy: -167.014511 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -594.955800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250365 (E_RNA) where: Base-Base interactions energy: -435.702 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.001 local terms energy: -159.547200 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -50.981 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -583.373719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.635402 (E_RNA) where: Base-Base interactions energy: -428.827 where: short stacking energy: -167.700 Base-Backbone interact. energy: -0.159 local terms energy: -154.649320 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -48.533 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -577.494409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.494409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.941149 (E_RNA) where: Base-Base interactions energy: -424.499 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.002 local terms energy: -153.439505 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -48.725 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: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -521.969325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.216369 (E_RNA) where: Base-Base interactions energy: -384.579 where: short stacking energy: -131.095 Base-Backbone interact. energy: 0.982 local terms energy: -140.619458 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -505.409393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.409393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.817395 (E_RNA) where: Base-Base interactions energy: -380.122 where: short stacking energy: -134.569 Base-Backbone interact. energy: 0.106 local terms energy: -131.800882 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -497.500494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.500494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.784543 (E_RNA) where: Base-Base interactions energy: -361.818 where: short stacking energy: -136.126 Base-Backbone interact. energy: 3.645 local terms energy: -144.611868 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -478.009153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.009153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.677745 (E_RNA) where: Base-Base interactions energy: -354.280 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.726 local terms energy: -129.672170 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -365.805562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.805562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.815041 (E_RNA) where: Base-Base interactions energy: -260.317 where: short stacking energy: -92.790 Base-Backbone interact. energy: -0.591 local terms energy: -116.906943 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 12.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -605.812031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.812031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916803 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -171.799 Base-Backbone interact. energy: -0.001 local terms energy: -164.559596 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -606.198572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.198572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357851 (E_RNA) where: Base-Base interactions energy: -441.871 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.001 local terms energy: -164.486066 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.730 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: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.790791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.790791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.198874 (E_RNA) where: Base-Base interactions energy: -435.690 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.556164 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.408 (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: 151 Temperature: 1.050000 Total energy: -583.329518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.903061 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.001 local terms energy: -162.420125 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -50.087 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -576.952346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.212116 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.003 local terms energy: -159.045359 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -490.229650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.880744 (E_RNA) where: Base-Base interactions energy: -376.408 where: short stacking energy: -134.648 Base-Backbone interact. energy: -0.581 local terms energy: -114.892188 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -516.958842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.958842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.795618 (E_RNA) where: Base-Base interactions energy: -389.406 where: short stacking energy: -144.741 Base-Backbone interact. energy: 0.535 local terms energy: -128.924518 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -37.894 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: 8, replica: 7 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -506.782010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.782010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.144267 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -149.158 Base-Backbone interact. energy: -1.400 local terms energy: -120.807396 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -501.025360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.025360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.466856 (E_RNA) where: Base-Base interactions energy: -365.994 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.021 local terms energy: -136.451497 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -383.838116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.130804 (E_RNA) where: Base-Base interactions energy: -289.210 where: short stacking energy: -107.835 Base-Backbone interact. energy: 5.743 local terms energy: -106.663727 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 6.293 (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: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -603.122670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.122670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.401574 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.001 local terms energy: -156.496704 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -609.590418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.876553 (E_RNA) where: Base-Base interactions energy: -438.001 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.042 local terms energy: -171.833035 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.188885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.188885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607429 (E_RNA) where: Base-Base interactions energy: -444.994 where: short stacking energy: -174.220 Base-Backbone interact. energy: -0.002 local terms energy: -148.075417 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -587.769467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.829479 (E_RNA) where: Base-Base interactions energy: -427.602 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.001 local terms energy: -161.226225 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -588.295489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.295489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.432048 (E_RNA) where: Base-Base interactions energy: -429.960 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.033 local terms energy: -158.439057 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.357 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: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -512.687700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.687700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.711628 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -136.798 Base-Backbone interact. energy: -2.411 local terms energy: -142.560667 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -511.503042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.503042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.513551 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -142.916 Base-Backbone interact. energy: 1.154 local terms energy: -135.812893 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -504.009202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.009202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.413694 (E_RNA) where: Base-Base interactions energy: -357.030 where: short stacking energy: -133.129 Base-Backbone interact. energy: -0.881 local terms energy: -148.503187 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -41.004 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -484.849027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.849027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.821907 (E_RNA) where: Base-Base interactions energy: -374.449 where: short stacking energy: -134.333 Base-Backbone interact. energy: 7.083 local terms energy: -123.455795 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 5.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -372.238567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.238567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.607514 (E_RNA) where: Base-Base interactions energy: -272.568 where: short stacking energy: -98.182 Base-Backbone interact. energy: 1.010 local terms energy: -112.523428 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -607.510952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.746820 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -171.442 Base-Backbone interact. energy: -0.001 local terms energy: -171.235547 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -50.354 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.111347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.111347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553374 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.000 local terms energy: -156.305597 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -589.627044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.627044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.746541 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.290 local terms energy: -165.411034 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -48.874 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: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -583.812860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.838579 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.123 local terms energy: -152.999069 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -582.443497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.443497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.570188 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.001 local terms energy: -144.882674 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -51.866 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: 153 Temperature: 1.150000 Total energy: -526.883946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.883946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.140908 (E_RNA) where: Base-Base interactions energy: -387.511 where: short stacking energy: -146.614 Base-Backbone interact. energy: -1.514 local terms energy: -139.115140 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -502.426622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.426622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.415047 (E_RNA) where: Base-Base interactions energy: -372.187 where: short stacking energy: -135.275 Base-Backbone interact. energy: 0.368 local terms energy: -132.596142 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -521.503858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.503858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.293957 (E_RNA) where: Base-Base interactions energy: -389.567 where: short stacking energy: -137.161 Base-Backbone interact. energy: 1.398 local terms energy: -134.124450 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -40.243 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -496.607806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.269087 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.023 local terms energy: -128.892769 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 1.661 (S_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: 153 Temperature: 1.350000 Total energy: -350.694607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.694607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.967109 (E_RNA) where: Base-Base interactions energy: -249.654 where: short stacking energy: -86.972 Base-Backbone interact. energy: -0.037 local terms energy: -109.276033 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 8.273 (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: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -605.072874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.072874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516514 (E_RNA) where: Base-Base interactions energy: -437.950 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.048 local terms energy: -167.518317 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -50.325 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: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -600.791123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.791123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.937101 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.002 local terms energy: -164.920343 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.925278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079852 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.005 local terms energy: -163.842683 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -49.900 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: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -590.570148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.092978 (E_RNA) where: Base-Base interactions energy: -439.278 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.083 local terms energy: -152.606985 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -573.095380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394932 (E_RNA) where: Base-Base interactions energy: -429.111 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.001 local terms energy: -144.282945 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -539.144335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.144335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.653097 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -144.164 Base-Backbone interact. energy: 2.043 local terms energy: -142.822627 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -506.515918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.515918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.949805 (E_RNA) where: Base-Base interactions energy: -365.811 where: short stacking energy: -132.624 Base-Backbone interact. energy: 0.199 local terms energy: -141.338117 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -504.183782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.183782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.084317 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -142.334 Base-Backbone interact. energy: 3.025 local terms energy: -128.914747 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -500.751688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710405 (E_RNA) where: Base-Base interactions energy: -368.140 where: short stacking energy: -130.910 Base-Backbone interact. energy: -0.276 local terms energy: -133.294442 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -340.845153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.845153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156081 (E_RNA) where: Base-Base interactions energy: -249.348 where: short stacking energy: -97.537 Base-Backbone interact. energy: 1.686 local terms energy: -106.494398 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 13.311 (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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -608.651119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684496 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -176.261 Base-Backbone interact. energy: -0.001 local terms energy: -159.966732 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -598.043720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446910 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.003 local terms energy: -158.520997 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.376 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: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -586.210056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322750 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.220 local terms energy: -153.261839 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -49.932 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: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -588.266781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.266781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638742 (E_RNA) where: Base-Base interactions energy: -433.913 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.163 local terms energy: -154.562040 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -585.407548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.407548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.522850 (E_RNA) where: Base-Base interactions energy: -433.508 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.000 local terms energy: -152.014091 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -508.531754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.531754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.856787 (E_RNA) where: Base-Base interactions energy: -376.019 where: short stacking energy: -136.125 Base-Backbone interact. energy: -0.392 local terms energy: -133.445725 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -526.734188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.734188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.368640 (E_RNA) where: Base-Base interactions energy: -390.131 where: short stacking energy: -142.383 Base-Backbone interact. energy: 1.057 local terms energy: -139.294636 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -492.506655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.506655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.475686 (E_RNA) where: Base-Base interactions energy: -366.659 where: short stacking energy: -140.940 Base-Backbone interact. energy: -0.331 local terms energy: -129.485825 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 3.969 (S_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: 155 Temperature: 1.300000 Total energy: -476.171248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.171248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.311118 (E_RNA) where: Base-Base interactions energy: -358.646 where: short stacking energy: -138.149 Base-Backbone interact. energy: 1.258 local terms energy: -123.158175 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -344.466888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.466888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.159036 (E_RNA) where: Base-Base interactions energy: -284.591 where: short stacking energy: -104.117 Base-Backbone interact. energy: 1.807 local terms energy: -74.374702 where: bonds (distance) C4'-P energy: -5.630 bonds (distance) P-C4' energy: -7.873 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 12.692 (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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -601.156014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.493109 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.006 local terms energy: -160.273406 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -597.130298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.355818 (E_RNA) where: Base-Base interactions energy: -432.499 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.005 local terms energy: -164.851716 where: bonds (distance) C4'-P energy: -31.343 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -596.675839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106117 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.000 local terms energy: -168.743580 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -591.649186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.649186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.826205 (E_RNA) where: Base-Base interactions energy: -427.081 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.001 local terms energy: -165.450886 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -588.383514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.511791 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.000 local terms energy: -152.689394 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -519.748530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.748530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.013932 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.376 local terms energy: -149.704976 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -491.014497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.014497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.409241 (E_RNA) where: Base-Base interactions energy: -367.583 where: short stacking energy: -139.440 Base-Backbone interact. energy: -1.072 local terms energy: -124.754590 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -500.249629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.249629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.173437 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.860 local terms energy: -139.565883 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -480.965682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.965682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.977759 (E_RNA) where: Base-Base interactions energy: -354.958 where: short stacking energy: -131.604 Base-Backbone interact. energy: -1.545 local terms energy: -129.475112 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -352.701510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.701510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.396150 (E_RNA) where: Base-Base interactions energy: -267.684 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.920 local terms energy: -96.792045 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 12.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -601.463985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.463985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.668423 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.125 local terms energy: -165.066318 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.353 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: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -600.507964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.507964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.826377 (E_RNA) where: Base-Base interactions energy: -437.108 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.122 local terms energy: -163.596890 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -49.357 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: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -600.957317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.957317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152047 (E_RNA) where: Base-Base interactions energy: -436.850 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -164.300951 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -52.532 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: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -585.163718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.451358 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.002 local terms energy: -153.785621 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -590.090109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.090109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.240636 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.000 local terms energy: -154.340789 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -528.243772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.243772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.827683 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -135.274 Base-Backbone interact. energy: 0.294 local terms energy: -150.490697 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -495.725465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.725465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.823611 (E_RNA) where: Base-Base interactions energy: -367.740 where: short stacking energy: -136.658 Base-Backbone interact. energy: 1.799 local terms energy: -131.883074 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -512.517679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.517679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616742 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -136.947 Base-Backbone interact. energy: 1.712 local terms energy: -139.278798 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -495.179098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.179098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.873643 (E_RNA) where: Base-Base interactions energy: -362.264 where: short stacking energy: -131.252 Base-Backbone interact. energy: 1.215 local terms energy: -139.824813 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 5.695 (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: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -365.459858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.459858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.582212 (E_RNA) where: Base-Base interactions energy: -258.856 where: short stacking energy: -101.020 Base-Backbone interact. energy: 0.281 local terms energy: -119.006822 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 12.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -606.019322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.374444 (E_RNA) where: Base-Base interactions energy: -442.662 where: short stacking energy: -170.224 Base-Backbone interact. energy: -0.001 local terms energy: -163.711252 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -597.036314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.036314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.397016 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.041 local terms energy: -161.492226 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -598.311630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.311630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.388050 (E_RNA) where: Base-Base interactions energy: -442.840 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.001 local terms energy: -155.546342 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -579.929200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.045159 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -166.749 Base-Backbone interact. energy: -0.002 local terms energy: -153.473213 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -574.267854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534180 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -164.152 Base-Backbone interact. energy: 0.396 local terms energy: -150.196186 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -48.599 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: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -518.935413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.935413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.986067 (E_RNA) where: Base-Base interactions energy: -383.671 where: short stacking energy: -146.930 Base-Backbone interact. energy: 3.158 local terms energy: -142.473035 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -42.775 Dist. restrs. and SS energy: 4.051 (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: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -512.381608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.381608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.332441 (E_RNA) where: Base-Base interactions energy: -390.519 where: short stacking energy: -141.288 Base-Backbone interact. energy: -1.071 local terms energy: -121.742838 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -474.897627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.897627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362829 (E_RNA) where: Base-Base interactions energy: -354.623 where: short stacking energy: -130.705 Base-Backbone interact. energy: 0.008 local terms energy: -123.747447 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -35.561 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -484.694268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.694268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.392373 (E_RNA) where: Base-Base interactions energy: -356.519 where: short stacking energy: -137.262 Base-Backbone interact. energy: 0.635 local terms energy: -134.507619 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 5.698 (S_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: 158 Temperature: 1.350000 Total energy: -362.588276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.588276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.351553 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -96.589 Base-Backbone interact. energy: 0.399 local terms energy: -109.368708 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 14.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.573898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.573898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.671736 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.156 local terms energy: -168.687609 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.634 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -595.029685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.230395 (E_RNA) where: Base-Base interactions energy: -428.432 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.041 local terms energy: -166.756912 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -50.993 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -597.821907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.821907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117630 (E_RNA) where: Base-Base interactions energy: -439.901 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.395 local terms energy: -157.822234 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -588.874107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.874107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.006160 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -158.452003 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -52.204 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -579.354291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.763314 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.002 local terms energy: -153.971664 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -51.757 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -522.816991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.816991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000997 (E_RNA) where: Base-Base interactions energy: -393.214 where: short stacking energy: -138.608 Base-Backbone interact. energy: 0.138 local terms energy: -130.924915 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -511.720618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.720618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.890724 (E_RNA) where: Base-Base interactions energy: -376.460 where: short stacking energy: -144.409 Base-Backbone interact. energy: -0.005 local terms energy: -142.425016 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -502.013781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.013781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.960050 (E_RNA) where: Base-Base interactions energy: -374.982 where: short stacking energy: -135.410 Base-Backbone interact. energy: -0.631 local terms energy: -128.346396 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -486.030057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.875357 (E_RNA) where: Base-Base interactions energy: -371.236 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.482 local terms energy: -120.156760 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -361.484587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.484587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.617313 (E_RNA) where: Base-Base interactions energy: -271.419 where: short stacking energy: -86.671 Base-Backbone interact. energy: -0.240 local terms energy: -100.822509 where: bonds (distance) C4'-P energy: -11.807 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 10.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -606.744163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.744163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.952557 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.001 local terms energy: -160.485676 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -594.849676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.849676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.192403 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -169.568 Base-Backbone interact. energy: -0.124 local terms energy: -165.462741 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.070682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.070682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414610 (E_RNA) where: Base-Base interactions energy: -438.036 where: short stacking energy: -169.900 Base-Backbone interact. energy: -0.003 local terms energy: -159.376014 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.512 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -584.145456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.145456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.487186 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.073 local terms energy: -155.196057 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -50.435 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: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -579.301174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.301174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.522599 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.012 local terms energy: -158.510763 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -531.930606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.930606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.307554 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -146.265 Base-Backbone interact. energy: -1.341 local terms energy: -144.807301 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -40.150 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: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -511.525453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.525453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.883484 (E_RNA) where: Base-Base interactions energy: -372.738 where: short stacking energy: -138.082 Base-Backbone interact. energy: 0.989 local terms energy: -141.134125 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 1.358 (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: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -499.251631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.255554 (E_RNA) where: Base-Base interactions energy: -380.711 where: short stacking energy: -139.398 Base-Backbone interact. energy: 1.572 local terms energy: -121.117023 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -36.906 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -477.348149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.348149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.744818 (E_RNA) where: Base-Base interactions energy: -348.202 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.132 local terms energy: -132.410900 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -401.087546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.087546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.483558 (E_RNA) where: Base-Base interactions energy: -297.672 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.168 local terms energy: -109.643512 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -609.672431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.672431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.735750 (E_RNA) where: Base-Base interactions energy: -445.260 where: short stacking energy: -176.613 Base-Backbone interact. energy: -0.000 local terms energy: -164.475733 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.173692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.477340 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.001 local terms energy: -172.048350 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -598.786876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.786876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258258 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -176.536 Base-Backbone interact. energy: -0.001 local terms energy: -154.213013 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -586.912860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.912860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.341798 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.287 local terms energy: -149.366773 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -571.097493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.097493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521106 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.151 local terms energy: -157.798871 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -51.256 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: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -531.668829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.668829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.165974 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -147.815 Base-Backbone interact. energy: -0.898 local terms energy: -145.875352 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -514.050896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.050896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856936 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -141.746 Base-Backbone interact. energy: 1.161 local terms energy: -135.874335 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -504.143131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.143131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.413963 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -133.878 Base-Backbone interact. energy: 0.213 local terms energy: -134.440299 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -473.959148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.959148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.075112 (E_RNA) where: Base-Base interactions energy: -354.760 where: short stacking energy: -131.524 Base-Backbone interact. energy: 5.226 local terms energy: -129.541746 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -390.704934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.704934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.481533 (E_RNA) where: Base-Base interactions energy: -296.019 where: short stacking energy: -116.018 Base-Backbone interact. energy: 1.671 local terms energy: -108.133752 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 11.777 (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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -606.985672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.985672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.244836 (E_RNA) where: Base-Base interactions energy: -445.546 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.832 local terms energy: -160.867029 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.371196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.371196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510504 (E_RNA) where: Base-Base interactions energy: -440.812 where: short stacking energy: -173.253 Base-Backbone interact. energy: -0.453 local terms energy: -166.220473 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -590.903795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.903795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.109421 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.001 local terms energy: -157.238877 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -582.854409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.854409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107610 (E_RNA) where: Base-Base interactions energy: -432.731 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.001 local terms energy: -150.375309 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -579.605858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.605858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.918940 (E_RNA) where: Base-Base interactions energy: -435.153 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.003 local terms energy: -144.763467 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -520.968016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.968016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.743399 (E_RNA) where: Base-Base interactions energy: -381.253 where: short stacking energy: -135.508 Base-Backbone interact. energy: -0.126 local terms energy: -144.364536 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -38.344 Dist. restrs. and SS energy: 4.775 (S_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: 162 Temperature: 1.200000 Total energy: -520.111822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.893373 (E_RNA) where: Base-Base interactions energy: -373.940 where: short stacking energy: -135.582 Base-Backbone interact. energy: 0.340 local terms energy: -147.293791 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -505.837563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.837563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.805580 (E_RNA) where: Base-Base interactions energy: -391.163 where: short stacking energy: -146.071 Base-Backbone interact. energy: 1.789 local terms energy: -124.114718 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -472.356079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.356079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.297994 (E_RNA) where: Base-Base interactions energy: -356.334 where: short stacking energy: -126.571 Base-Backbone interact. energy: 2.940 local terms energy: -119.904060 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -28.539 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -398.107454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.107454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.226571 (E_RNA) where: Base-Base interactions energy: -296.138 where: short stacking energy: -111.567 Base-Backbone interact. energy: -0.943 local terms energy: -113.798796 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 12.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -610.292927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.292927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.489191 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.000 local terms energy: -166.936435 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -51.221 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: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -595.097763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.381617 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -167.493925 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -588.848193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.848193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.222168 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.002 local terms energy: -161.072806 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -576.369968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.369968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.706326 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -160.475 Base-Backbone interact. energy: -0.241 local terms energy: -155.439103 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -48.880 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: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -584.670468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.670468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106345 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -163.546 Base-Backbone interact. energy: -0.002 local terms energy: -160.588986 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.436 (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: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -531.570730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.570730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.079812 (E_RNA) where: Base-Base interactions energy: -398.186 where: short stacking energy: -143.982 Base-Backbone interact. energy: -1.548 local terms energy: -132.345416 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -514.312189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.291033 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -145.616 Base-Backbone interact. energy: 5.494 local terms energy: -127.032711 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.159 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: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -476.752577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.752577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.003012 (E_RNA) where: Base-Base interactions energy: -355.738 where: short stacking energy: -128.507 Base-Backbone interact. energy: 1.728 local terms energy: -128.992668 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -498.291708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.291708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.890505 (E_RNA) where: Base-Base interactions energy: -376.575 where: short stacking energy: -133.547 Base-Backbone interact. energy: -0.216 local terms energy: -123.089085 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -407.640268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.640268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.053000 (E_RNA) where: Base-Base interactions energy: -316.429 where: short stacking energy: -117.767 Base-Backbone interact. energy: 1.747 local terms energy: -102.370819 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -33.104 Dist. restrs. and SS energy: 9.413 (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: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -605.392420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653296 (E_RNA) where: Base-Base interactions energy: -435.740 where: short stacking energy: -172.255 Base-Backbone interact. energy: -0.004 local terms energy: -169.909307 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -47.280 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: 164 Temperature: 0.950000 Total energy: -595.099763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324883 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.001 local terms energy: -162.412267 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -592.928502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.928502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115755 (E_RNA) where: Base-Base interactions energy: -433.660 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.042 local terms energy: -159.483708 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -46.878 Dist. restrs. and SS energy: 0.187 (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: 164 Temperature: 1.050000 Total energy: -581.983981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.983981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.141175 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.590 local terms energy: -155.877967 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -49.105 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -579.412494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.655882 (E_RNA) where: Base-Base interactions energy: -428.340 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.001 local terms energy: -151.314388 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -549.173444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.477071 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -147.763 Base-Backbone interact. energy: -1.200 local terms energy: -146.264665 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -41.370 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: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -519.091473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.747950 (E_RNA) where: Base-Base interactions energy: -385.878 where: short stacking energy: -139.622 Base-Backbone interact. energy: 4.511 local terms energy: -138.380218 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -38.380 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: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -480.799827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.799827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535347 (E_RNA) where: Base-Base interactions energy: -359.527 where: short stacking energy: -138.019 Base-Backbone interact. energy: 3.010 local terms energy: -126.017954 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -483.850633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.850633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.246780 (E_RNA) where: Base-Base interactions energy: -354.980 where: short stacking energy: -121.953 Base-Backbone interact. energy: -1.788 local terms energy: -128.478727 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -414.085731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.085731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.726508 (E_RNA) where: Base-Base interactions energy: -315.395 where: short stacking energy: -121.587 Base-Backbone interact. energy: -1.035 local terms energy: -109.296657 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 11.641 (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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -610.587283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.587283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.655507 (E_RNA) where: Base-Base interactions energy: -441.077 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.123 local terms energy: -169.455761 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -51.621 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -604.285324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.475363 (E_RNA) where: Base-Base interactions energy: -444.885 where: short stacking energy: -174.815 Base-Backbone interact. energy: -0.001 local terms energy: -159.589278 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -50.413 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: 165 Temperature: 1.000000 Total energy: -591.368048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.368048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579429 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -154.062338 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.783118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.961689 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -168.309 Base-Backbone interact. energy: -0.000 local terms energy: -159.549699 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -577.761136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.761136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.342619 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.168 local terms energy: -164.026186 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -526.284557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.284557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.524846 (E_RNA) where: Base-Base interactions energy: -386.086 where: short stacking energy: -139.316 Base-Backbone interact. energy: -0.622 local terms energy: -140.817336 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -520.780829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.780829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.920159 (E_RNA) where: Base-Base interactions energy: -385.602 where: short stacking energy: -146.790 Base-Backbone interact. energy: 1.486 local terms energy: -138.803357 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -513.943365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.943365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.663741 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -138.402 Base-Backbone interact. energy: 1.448 local terms energy: -128.899397 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.548 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -496.970586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.970586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372716 (E_RNA) where: Base-Base interactions energy: -370.781 where: short stacking energy: -135.839 Base-Backbone interact. energy: 0.593 local terms energy: -128.184638 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -436.343719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.343719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.244714 (E_RNA) where: Base-Base interactions energy: -313.342 where: short stacking energy: -123.375 Base-Backbone interact. energy: 0.429 local terms energy: -136.332459 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 12.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -609.955692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.955692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.281974 (E_RNA) where: Base-Base interactions energy: -446.779 where: short stacking energy: -176.055 Base-Backbone interact. energy: -0.001 local terms energy: -164.677157 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.955854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.955854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.154894 (E_RNA) where: Base-Base interactions energy: -435.080 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.017 local terms energy: -171.057944 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -592.445622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.445622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234118 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -162.422 Base-Backbone interact. energy: 0.228 local terms energy: -161.374081 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -581.293925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.293925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597053 (E_RNA) where: Base-Base interactions energy: -426.116 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.008 local terms energy: -157.280197 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -528.067338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.067338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.864135 (E_RNA) where: Base-Base interactions energy: -386.841 where: short stacking energy: -138.888 Base-Backbone interact. energy: -2.108 local terms energy: -140.914461 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.797 (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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -572.220243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.220243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433247 (E_RNA) where: Base-Base interactions energy: -422.178 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.412 local terms energy: -149.842700 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -49.227 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -528.592491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.592491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.017789 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -145.734 Base-Backbone interact. energy: 0.951 local terms energy: -141.730623 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -502.669142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.669142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.159791 (E_RNA) where: Base-Base interactions energy: -380.381 where: short stacking energy: -140.738 Base-Backbone interact. energy: 4.678 local terms energy: -127.457340 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -490.430912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.430912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.110333 (E_RNA) where: Base-Base interactions energy: -362.651 where: short stacking energy: -131.702 Base-Backbone interact. energy: -1.234 local terms energy: -129.225679 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -411.701268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.701268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.133371 (E_RNA) where: Base-Base interactions energy: -307.894 where: short stacking energy: -124.808 Base-Backbone interact. energy: 0.112 local terms energy: -121.351625 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -36.479 Dist. restrs. and SS energy: 17.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -603.643834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.643834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861279 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.001 local terms energy: -162.151910 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -52.473 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -599.688324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.688324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.860427 (E_RNA) where: Base-Base interactions energy: -438.429 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.004 local terms energy: -161.426885 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.222 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: 167 Temperature: 1.000000 Total energy: -588.133129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.133129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439091 (E_RNA) where: Base-Base interactions energy: -430.178 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.238 local terms energy: -158.778200 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -593.027426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.027426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.855649 (E_RNA) where: Base-Base interactions energy: -435.301 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.043 local terms energy: -158.943327 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -534.137144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.137144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.808210 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.632 local terms energy: -140.516125 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -40.389 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -577.785479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.785479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129419 (E_RNA) where: Base-Base interactions energy: -420.060 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.010 local terms energy: -158.150227 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -518.973450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.973450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045935 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -144.570 Base-Backbone interact. energy: 4.861 local terms energy: -143.463993 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -505.833307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.833307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221333 (E_RNA) where: Base-Base interactions energy: -382.153 where: short stacking energy: -137.070 Base-Backbone interact. energy: -0.647 local terms energy: -127.421489 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 4.388 (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: 167 Temperature: 1.300000 Total energy: -492.775600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.775600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.585373 (E_RNA) where: Base-Base interactions energy: -376.490 where: short stacking energy: -140.570 Base-Backbone interact. energy: 6.288 local terms energy: -124.383748 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -39.754 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: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -410.742431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.742431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.315369 (E_RNA) where: Base-Base interactions energy: -305.756 where: short stacking energy: -113.561 Base-Backbone interact. energy: 0.391 local terms energy: -116.950540 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 11.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -609.368321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.578042 (E_RNA) where: Base-Base interactions energy: -439.280 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.002 local terms energy: -170.296453 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.551 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -605.650121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.650121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.704805 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.322 local terms energy: -159.815896 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -48.337 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -597.285520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.285520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548491 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.001 local terms energy: -165.670026 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -51.018 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: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -584.562463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.562463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285123 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -171.020 Base-Backbone interact. energy: -0.002 local terms energy: -152.435145 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.571 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -584.159062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.159062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.530117 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.001 local terms energy: -161.561569 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -48.436 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: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -529.768071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.768071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.315455 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.911 local terms energy: -152.544494 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -524.686854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.686854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.450291 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.570 local terms energy: -146.229337 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -514.988663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735963 (E_RNA) where: Base-Base interactions energy: -383.929 where: short stacking energy: -145.726 Base-Backbone interact. energy: 2.075 local terms energy: -134.749589 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -512.969839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.820448 (E_RNA) where: Base-Base interactions energy: -379.202 where: short stacking energy: -136.814 Base-Backbone interact. energy: 3.100 local terms energy: -137.717666 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -428.184001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.184001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.427295 (E_RNA) where: Base-Base interactions energy: -315.783 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.564 local terms energy: -125.080531 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 13.243 (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: 169 Temperature: 0.900000 Total energy: -606.217014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.217014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.445376 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.000 local terms energy: -165.272734 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.962854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075932 (E_RNA) where: Base-Base interactions energy: -438.293 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.212 local terms energy: -163.494987 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -587.426453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.426453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.862932 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.858 local terms energy: -158.703493 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -586.669280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.669280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.774274 (E_RNA) where: Base-Base interactions energy: -433.072 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.003 local terms energy: -153.700209 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -574.222724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468584 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.023 local terms energy: -147.110249 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -49.737 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: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -519.765823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.765823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.417331 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -144.246 Base-Backbone interact. energy: 0.466 local terms energy: -137.296922 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.771 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: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -529.745435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.745435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.469632 (E_RNA) where: Base-Base interactions energy: -402.876 where: short stacking energy: -153.775 Base-Backbone interact. energy: 2.341 local terms energy: -130.934862 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -523.437953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.437953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.782941 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -144.855 Base-Backbone interact. energy: 2.072 local terms energy: -132.965801 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -498.690105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.690105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.122454 (E_RNA) where: Base-Base interactions energy: -379.506 where: short stacking energy: -144.675 Base-Backbone interact. energy: 2.239 local terms energy: -125.856175 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -442.787138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.787138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.577903 (E_RNA) where: Base-Base interactions energy: -342.470 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.111 local terms energy: -107.997031 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 7.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -598.052865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644887 (E_RNA) where: Base-Base interactions energy: -443.258 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.003 local terms energy: -157.802030 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.636910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.636910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.949698 (E_RNA) where: Base-Base interactions energy: -438.692 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.002 local terms energy: -162.255442 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -593.001024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.001024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.097218 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.004 local terms energy: -164.094769 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.987 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -582.135606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.135606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.497764 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.009 local terms energy: -155.109258 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.987 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.362 (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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -586.498073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.498073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.700116 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.006 local terms energy: -158.180550 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -519.875860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.875860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.874504 (E_RNA) where: Base-Base interactions energy: -383.875 where: short stacking energy: -133.774 Base-Backbone interact. energy: 1.396 local terms energy: -139.395744 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -523.577205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.577205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.191095 (E_RNA) where: Base-Base interactions energy: -389.925 where: short stacking energy: -143.667 Base-Backbone interact. energy: 0.519 local terms energy: -134.785327 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -514.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.742432 (E_RNA) where: Base-Base interactions energy: -383.439 where: short stacking energy: -143.089 Base-Backbone interact. energy: -0.042 local terms energy: -133.262028 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -39.944 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: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -505.481244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.481244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.633968 (E_RNA) where: Base-Base interactions energy: -381.711 where: short stacking energy: -142.350 Base-Backbone interact. energy: 5.758 local terms energy: -132.062924 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -428.315362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.315362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999960 (E_RNA) where: Base-Base interactions energy: -333.589 where: short stacking energy: -130.393 Base-Backbone interact. energy: 0.511 local terms energy: -101.922674 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -32.477 Dist. restrs. and SS energy: 6.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -604.717419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.717419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857494 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.240 local terms energy: -164.962498 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -600.722885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.075717 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.575 local terms energy: -170.595069 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -592.484726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.484726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846241 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.001 local terms energy: -156.083346 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -585.501963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.501963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830034 (E_RNA) where: Base-Base interactions energy: -430.663 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.157 local terms energy: -155.010513 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -50.748 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -580.078158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.078158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211199 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.050 local terms energy: -154.753025 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -524.451083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.451083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.359300 (E_RNA) where: Base-Base interactions energy: -389.190 where: short stacking energy: -139.696 Base-Backbone interact. energy: 0.147 local terms energy: -136.316029 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -39.732 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -526.659654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.800723 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -139.708 Base-Backbone interact. energy: -0.591 local terms energy: -135.866678 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -492.336348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.831722 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -137.238 Base-Backbone interact. energy: -0.537 local terms energy: -114.479023 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -494.740495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.740495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.020299 (E_RNA) where: Base-Base interactions energy: -363.198 where: short stacking energy: -135.374 Base-Backbone interact. energy: -1.869 local terms energy: -132.850237 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -434.273809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.273809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.817845 (E_RNA) where: Base-Base interactions energy: -334.278 where: short stacking energy: -116.219 Base-Backbone interact. energy: 1.128 local terms energy: -106.668316 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 5.544 (S_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: 172 Temperature: 0.900000 Total energy: -606.906185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.906185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174682 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -172.060 Base-Backbone interact. energy: -0.001 local terms energy: -165.641117 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -49.563 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: 172 Temperature: 0.950000 Total energy: -597.728156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.813907 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -174.490 Base-Backbone interact. energy: -0.238 local terms energy: -154.596807 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.945 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: 172 Temperature: 1.000000 Total energy: -590.784540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.784540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013796 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -167.280 Base-Backbone interact. energy: -0.005 local terms energy: -153.583892 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -47.429 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -583.584342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.584342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848873 (E_RNA) where: Base-Base interactions energy: -428.037 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.038 local terms energy: -155.774675 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -574.357856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.357856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.662766 (E_RNA) where: Base-Base interactions energy: -423.512 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.061 local terms energy: -151.089751 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -537.041136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.041136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.785437 (E_RNA) where: Base-Base interactions energy: -392.572 where: short stacking energy: -143.411 Base-Backbone interact. energy: -0.178 local terms energy: -145.035277 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -494.827007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.827007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.605809 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -129.910 Base-Backbone interact. energy: 0.484 local terms energy: -129.310362 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -498.183647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.183647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.696035 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.791 local terms energy: -130.746241 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -520.395009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.395009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.604478 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -146.050 Base-Backbone interact. energy: -1.121 local terms energy: -127.723556 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.214 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: 10, replica: 3 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -448.436597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.436597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.060036 (E_RNA) where: Base-Base interactions energy: -337.927 where: short stacking energy: -116.456 Base-Backbone interact. energy: -1.227 local terms energy: -117.906260 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 8.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -602.634136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.015343 (E_RNA) where: Base-Base interactions energy: -429.588 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.004 local terms energy: -173.423292 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -35.874 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.049 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: 173 Temperature: 0.950000 Total energy: -595.728245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.884785 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.000 local terms energy: -161.688775 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -592.165227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.592103 (E_RNA) where: Base-Base interactions energy: -432.469 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.012 local terms energy: -160.111162 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -49.530 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -571.354193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.354193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.767610 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -160.247 Base-Backbone interact. energy: -0.005 local terms energy: -148.270146 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -571.303979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.303979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.445587 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.027 local terms energy: -160.547179 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.830 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: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -545.948401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.948401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.567893 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.421 local terms energy: -147.663076 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -44.042 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: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -504.168934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.168934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575267 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -135.710 Base-Backbone interact. energy: 0.586 local terms energy: -138.988736 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.406 (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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -523.011093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.011093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.523446 (E_RNA) where: Base-Base interactions energy: -392.879 where: short stacking energy: -150.777 Base-Backbone interact. energy: 4.153 local terms energy: -134.797115 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -485.142584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.142584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.730358 (E_RNA) where: Base-Base interactions energy: -364.481 where: short stacking energy: -128.585 Base-Backbone interact. energy: -0.638 local terms energy: -123.612096 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -445.717089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.717089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.771220 (E_RNA) where: Base-Base interactions energy: -325.183 where: short stacking energy: -115.839 Base-Backbone interact. energy: -0.049 local terms energy: -124.792071 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 4.054 (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: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -600.243759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.495119 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -167.072 Base-Backbone interact. energy: 1.251 local terms energy: -165.699534 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.523 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.713138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.713138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.921622 (E_RNA) where: Base-Base interactions energy: -434.539 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.002 local terms energy: -167.380796 where: bonds (distance) C4'-P energy: -32.488 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -50.557 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -593.580604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.580604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.684813 (E_RNA) where: Base-Base interactions energy: -432.396 where: short stacking energy: -164.851 Base-Backbone interact. energy: -0.001 local terms energy: -161.287951 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -578.526281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.526281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.820058 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -161.701 Base-Backbone interact. energy: 0.643 local terms energy: -158.414021 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -581.484612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.813257 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -168.789 Base-Backbone interact. energy: -0.127 local terms energy: -154.235641 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.505 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: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -540.102375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.102375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.342739 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -149.244 Base-Backbone interact. energy: 2.065 local terms energy: -136.547736 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -514.192757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.192757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.437844 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -135.510 Base-Backbone interact. energy: -0.105 local terms energy: -133.588358 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -494.637376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.637376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.801946 (E_RNA) where: Base-Base interactions energy: -376.242 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.221 local terms energy: -122.339050 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -477.889842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.889842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.726025 (E_RNA) where: Base-Base interactions energy: -366.923 where: short stacking energy: -130.525 Base-Backbone interact. energy: 0.488 local terms energy: -113.291157 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -439.692544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.692544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.878936 (E_RNA) where: Base-Base interactions energy: -319.925 where: short stacking energy: -130.214 Base-Backbone interact. energy: 0.929 local terms energy: -128.883101 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -29.985 Dist. restrs. and SS energy: 8.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -605.725256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.725256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.838567 (E_RNA) where: Base-Base interactions energy: -435.907 where: short stacking energy: -173.818 Base-Backbone interact. energy: 0.085 local terms energy: -170.016328 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -51.774 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: 175 Temperature: 0.950000 Total energy: -597.360394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517952 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.041 local terms energy: -161.432822 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -593.135514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.135514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.195693 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.012 local terms energy: -157.779422 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -569.127893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.127893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942633 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -161.837 Base-Backbone interact. energy: 0.641 local terms energy: -156.436829 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -576.901820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.901820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293371 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -151.163929 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -526.848527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.848527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416509 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -146.030 Base-Backbone interact. energy: 4.541 local terms energy: -139.898477 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -525.933489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.933489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.641553 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.062 local terms energy: -129.032332 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -497.072012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.072012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.346921 (E_RNA) where: Base-Base interactions energy: -372.748 where: short stacking energy: -137.740 Base-Backbone interact. energy: 0.373 local terms energy: -127.971753 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -469.073874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.073874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.332653 (E_RNA) where: Base-Base interactions energy: -339.702 where: short stacking energy: -121.528 Base-Backbone interact. energy: -0.270 local terms energy: -132.360696 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -451.609809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.609809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955597 (E_RNA) where: Base-Base interactions energy: -325.886 where: short stacking energy: -122.500 Base-Backbone interact. energy: 0.159 local terms energy: -132.228761 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -601.034259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.034259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.326740 (E_RNA) where: Base-Base interactions energy: -444.915 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.044 local terms energy: -156.367522 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -51.209 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -600.763919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.763919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.118103 (E_RNA) where: Base-Base interactions energy: -439.061 where: short stacking energy: -171.802 Base-Backbone interact. energy: -0.000 local terms energy: -162.056320 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.693 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: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -586.185750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.185750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.471743 (E_RNA) where: Base-Base interactions energy: -425.246 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.242 local terms energy: -160.983585 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.163 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -585.953056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.264710 (E_RNA) where: Base-Base interactions energy: -427.152 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.001 local terms energy: -159.111130 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -51.813 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: 176 Temperature: 1.100000 Total energy: -582.376734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.376734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647676 (E_RNA) where: Base-Base interactions energy: -415.804 where: short stacking energy: -156.757 Base-Backbone interact. energy: -0.041 local terms energy: -166.802253 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -28.976 tors. eta vs tors. theta energy: -50.597 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -519.770798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.770798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.924788 (E_RNA) where: Base-Base interactions energy: -371.130 where: short stacking energy: -136.138 Base-Backbone interact. energy: 0.352 local terms energy: -150.168848 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -535.798896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.191145 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.554 local terms energy: -135.210049 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -500.099239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.099239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.956695 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -140.284 Base-Backbone interact. energy: 5.133 local terms energy: -125.040446 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -461.688708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.688708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.526479 (E_RNA) where: Base-Base interactions energy: -353.579 where: short stacking energy: -120.429 Base-Backbone interact. energy: 0.153 local terms energy: -113.100669 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -445.159319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.159319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.941374 (E_RNA) where: Base-Base interactions energy: -324.259 where: short stacking energy: -130.068 Base-Backbone interact. energy: -1.351 local terms energy: -127.331195 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 7.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -601.308561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.393863 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.250 local terms energy: -163.358484 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.568 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: 177 Temperature: 0.950000 Total energy: -595.486458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.486458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.720397 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.725 local terms energy: -162.135754 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -594.479271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.479271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.830091 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -166.573 Base-Backbone interact. energy: 0.272 local terms energy: -166.906418 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -51.085 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: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -579.880601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030297 (E_RNA) where: Base-Base interactions energy: -427.287 where: short stacking energy: -164.673 Base-Backbone interact. energy: -0.292 local terms energy: -152.699580 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -565.982928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.982928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.228662 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.002 local terms energy: -135.276083 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -532.448929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.072347 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -141.100 Base-Backbone interact. energy: 1.126 local terms energy: -140.886982 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -510.536062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.536062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518089 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -143.428 Base-Backbone interact. energy: 1.663 local terms energy: -131.187239 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -502.020270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.020270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.513915 (E_RNA) where: Base-Base interactions energy: -376.828 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.137 local terms energy: -126.549081 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -451.761392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.761392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.009209 (E_RNA) where: Base-Base interactions energy: -337.483 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.229 local terms energy: -115.297619 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -31.208 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -466.670218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.670218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.516233 (E_RNA) where: Base-Base interactions energy: -338.948 where: short stacking energy: -126.967 Base-Backbone interact. energy: -0.473 local terms energy: -130.094858 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -35.877 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -602.605596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.605596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.959680 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -175.399 Base-Backbone interact. energy: -0.240 local terms energy: -163.060717 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -51.964 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -595.120241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.275245 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -166.115 Base-Backbone interact. energy: -0.001 local terms energy: -163.639176 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -32.613 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -51.044 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: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -595.174186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.174186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.291944 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.001 local terms energy: -161.625786 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -50.496 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: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -585.891503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.891503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434519 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.148 local terms energy: -158.733559 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -551.842806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.842806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401670 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.413 local terms energy: -141.515231 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -40.539 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -568.043257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.242413 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.001 local terms energy: -150.295919 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -509.196625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.196625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.218342 (E_RNA) where: Base-Base interactions energy: -373.073 where: short stacking energy: -138.897 Base-Backbone interact. energy: -0.174 local terms energy: -137.974482 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -504.290157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.290157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.196698 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.514 local terms energy: -114.412605 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -453.936753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.936753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.521568 (E_RNA) where: Base-Base interactions energy: -336.392 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.283 local terms energy: -123.846091 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -452.362341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.362341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.190903 (E_RNA) where: Base-Base interactions energy: -335.089 where: short stacking energy: -130.193 Base-Backbone interact. energy: -0.122 local terms energy: -120.980035 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -602.717657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783002 (E_RNA) where: Base-Base interactions energy: -445.653 where: short stacking energy: -175.566 Base-Backbone interact. energy: -0.001 local terms energy: -157.128957 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -600.715881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.715881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.864245 (E_RNA) where: Base-Base interactions energy: -436.978 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.794 local terms energy: -163.091860 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -51.325 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -599.873718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.873718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.999737 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -160.757410 where: bonds (distance) C4'-P energy: -34.022 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -584.953610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.157598 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.006 local terms energy: -163.368146 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -48.873 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: 179 Temperature: 1.100000 Total energy: -539.448348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.448348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164054 (E_RNA) where: Base-Base interactions energy: -393.656 where: short stacking energy: -139.432 Base-Backbone interact. energy: 0.406 local terms energy: -146.914135 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -567.215685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.215685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318152 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.004 local terms energy: -144.425552 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -520.374944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.374944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.773055 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.101 local terms energy: -137.908480 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -468.626289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.626289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.093783 (E_RNA) where: Base-Base interactions energy: -349.629 where: short stacking energy: -130.125 Base-Backbone interact. energy: -0.433 local terms energy: -124.032144 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -493.499852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.499852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.157014 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -134.640 Base-Backbone interact. energy: 5.668 local terms energy: -125.790602 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -455.687875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.687875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.623579 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -132.879 Base-Backbone interact. energy: -0.011 local terms energy: -99.840359 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.956424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.071117 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -169.518 Base-Backbone interact. energy: -0.001 local terms energy: -170.221468 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -601.048582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.048582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.162768 (E_RNA) where: Base-Base interactions energy: -442.056 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.156 local terms energy: -158.951158 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -49.218 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: 180 Temperature: 1.000000 Total energy: -595.080895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.566988 (E_RNA) where: Base-Base interactions energy: -444.866 where: short stacking energy: -177.096 Base-Backbone interact. energy: -0.167 local terms energy: -150.534808 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.260 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: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -583.905198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.905198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362928 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.007 local terms energy: -148.382581 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -570.686070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.686070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.095249 (E_RNA) where: Base-Base interactions energy: -415.340 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.008 local terms energy: -156.225472 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -529.575918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.575918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605352 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.783 local terms energy: -131.623279 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -41.399 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -524.757101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.757101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490515 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -138.932 Base-Backbone interact. energy: 0.394 local terms energy: -140.552991 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 1.733 (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: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -478.569584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.569584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.330059 (E_RNA) where: Base-Base interactions energy: -363.294 where: short stacking energy: -127.001 Base-Backbone interact. energy: 0.316 local terms energy: -117.352289 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -511.920446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.920446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.581503 (E_RNA) where: Base-Base interactions energy: -370.442 where: short stacking energy: -129.297 Base-Backbone interact. energy: 0.150 local terms energy: -142.289670 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -37.464 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -440.309171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.309171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.173872 (E_RNA) where: Base-Base interactions energy: -335.000 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.035 local terms energy: -108.139223 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -29.132 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: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.314568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.314568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.484065 (E_RNA) where: Base-Base interactions energy: -439.980 where: short stacking energy: -172.595 Base-Backbone interact. energy: -0.003 local terms energy: -168.501776 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.071 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: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -607.893695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.152941 (E_RNA) where: Base-Base interactions energy: -446.200 where: short stacking energy: -171.444 Base-Backbone interact. energy: -0.123 local terms energy: -161.829642 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.120 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: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.939039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.279904 (E_RNA) where: Base-Base interactions energy: -429.520 where: short stacking energy: -170.638 Base-Backbone interact. energy: -0.001 local terms energy: -164.758507 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -586.892715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.892715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.025752 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.002 local terms energy: -160.729940 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -49.959 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -564.649804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.649804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821860 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -160.513 Base-Backbone interact. energy: -0.011 local terms energy: -142.579185 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.226 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: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -531.398402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.398402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.321806 (E_RNA) where: Base-Base interactions energy: -386.308 where: short stacking energy: -140.601 Base-Backbone interact. energy: -1.095 local terms energy: -144.919340 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -38.774 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -513.265367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.265367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.788811 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -145.886 Base-Backbone interact. energy: 5.793 local terms energy: -127.994929 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -509.058007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.058007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.387010 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -140.791 Base-Backbone interact. energy: 0.888 local terms energy: -127.222900 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -483.030558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.030558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.997064 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.991 local terms energy: -127.062456 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -453.771275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.771275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.344864 (E_RNA) where: Base-Base interactions energy: -346.996 where: short stacking energy: -123.786 Base-Backbone interact. energy: 1.443 local terms energy: -114.792195 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 6.574 (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: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -608.103703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.434906 (E_RNA) where: Base-Base interactions energy: -442.224 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.003 local terms energy: -166.207327 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.940 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -593.328870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833623 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.786677 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -588.633992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.633992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.873990 (E_RNA) where: Base-Base interactions energy: -435.476 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.004 local terms energy: -153.393649 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -584.058566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.058566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378138 (E_RNA) where: Base-Base interactions energy: -430.546 where: short stacking energy: -164.864 Base-Backbone interact. energy: -0.001 local terms energy: -153.830703 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -49.194 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -530.180033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.180033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.860205 (E_RNA) where: Base-Base interactions energy: -393.148 where: short stacking energy: -145.532 Base-Backbone interact. energy: -0.976 local terms energy: -136.735743 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -564.401413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.401413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896943 (E_RNA) where: Base-Base interactions energy: -411.000 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.014 local terms energy: -153.882061 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.272 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: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -511.903731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.903731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.338331 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -140.939 Base-Backbone interact. energy: -1.364 local terms energy: -126.142927 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -483.839528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.839528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.520631 (E_RNA) where: Base-Base interactions energy: -352.078 where: short stacking energy: -134.693 Base-Backbone interact. energy: 1.625 local terms energy: -137.067519 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -474.496593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.906499 (E_RNA) where: Base-Base interactions energy: -358.109 where: short stacking energy: -131.471 Base-Backbone interact. energy: 0.432 local terms energy: -119.229650 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -469.792431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.792431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.284919 (E_RNA) where: Base-Base interactions energy: -358.954 where: short stacking energy: -132.774 Base-Backbone interact. energy: -1.068 local terms energy: -115.262089 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -619.884682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.884682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.949124 (E_RNA) where: Base-Base interactions energy: -447.807 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.001 local terms energy: -172.141892 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -37.011 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -599.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009278 (E_RNA) where: Base-Base interactions energy: -441.665 where: short stacking energy: -171.474 Base-Backbone interact. energy: -0.241 local terms energy: -158.103184 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.407 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -586.159967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.159967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.326560 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.004 local terms energy: -151.037776 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -591.426688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.426688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591920 (E_RNA) where: Base-Base interactions energy: -429.867 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.004 local terms energy: -161.913082 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -528.036326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.036326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.606294 (E_RNA) where: Base-Base interactions energy: -388.294 where: short stacking energy: -141.271 Base-Backbone interact. energy: -0.369 local terms energy: -140.943538 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -38.033 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -556.372315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.372315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194288 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -158.477 Base-Backbone interact. energy: -0.033 local terms energy: -136.615141 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -47.279 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: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -516.005626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.005626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.937235 (E_RNA) where: Base-Base interactions energy: -383.866 where: short stacking energy: -141.927 Base-Backbone interact. energy: 4.954 local terms energy: -138.024989 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -39.013 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -472.900592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.900592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.902691 (E_RNA) where: Base-Base interactions energy: -357.611 where: short stacking energy: -131.468 Base-Backbone interact. energy: 2.656 local terms energy: -119.947293 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -490.666919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.666919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.592475 (E_RNA) where: Base-Base interactions energy: -364.174 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.776 local terms energy: -126.642409 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -458.675670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.274189 (E_RNA) where: Base-Base interactions energy: -344.699 where: short stacking energy: -117.076 Base-Backbone interact. energy: 0.610 local terms energy: -120.184595 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 5.599 (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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -610.420321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.420321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.628907 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.002 local terms energy: -172.036963 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.537 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: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -597.130913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.440760 (E_RNA) where: Base-Base interactions energy: -432.510 where: short stacking energy: -164.503 Base-Backbone interact. energy: -0.002 local terms energy: -164.928731 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -50.835 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: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -591.509565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.509565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.555307 (E_RNA) where: Base-Base interactions energy: -435.137 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.214 local terms energy: -156.203836 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -594.085457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.085457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.355727 (E_RNA) where: Base-Base interactions energy: -430.333 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.043 local terms energy: -163.980262 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -48.946 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: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -565.072287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.072287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405091 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.012 local terms energy: -143.515728 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -506.394642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.394642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.200705 (E_RNA) where: Base-Base interactions energy: -381.931 where: short stacking energy: -133.915 Base-Backbone interact. energy: -0.110 local terms energy: -126.159611 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -492.438040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.438040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.642154 (E_RNA) where: Base-Base interactions energy: -361.541 where: short stacking energy: -134.578 Base-Backbone interact. energy: 0.693 local terms energy: -133.794842 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -494.462858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.462858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.810021 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -133.396 Base-Backbone interact. energy: 1.244 local terms energy: -123.351138 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -36.415 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -508.484864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.484864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.280265 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -137.477 Base-Backbone interact. energy: -0.055 local terms energy: -127.178352 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -36.910 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -412.149739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.149739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.304869 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -109.049 Base-Backbone interact. energy: 1.389 local terms energy: -114.176848 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -27.342 Dist. restrs. and SS energy: 8.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -613.278479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.278479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383737 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.001 local terms energy: -171.353951 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -50.901 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: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -608.415893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.415893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.689822 (E_RNA) where: Base-Base interactions energy: -443.301 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.178 local terms energy: -165.210973 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -49.604 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.718507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.087372 (E_RNA) where: Base-Base interactions energy: -434.385 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.002 local terms energy: -152.700384 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -597.496662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.496662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.724134 (E_RNA) where: Base-Base interactions energy: -440.291 where: short stacking energy: -172.222 Base-Backbone interact. energy: -0.004 local terms energy: -157.429178 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -568.024870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.024870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.302255 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.253 local terms energy: -150.828976 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.187 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: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -511.145236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.145236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.368398 (E_RNA) where: Base-Base interactions energy: -377.066 where: short stacking energy: -136.102 Base-Backbone interact. energy: -1.729 local terms energy: -132.572961 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -499.519095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.519095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.807802 (E_RNA) where: Base-Base interactions energy: -367.100 where: short stacking energy: -134.414 Base-Backbone interact. energy: -0.638 local terms energy: -133.070229 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -503.612970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.077393 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.368 local terms energy: -140.859360 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -494.281736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.281736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.635778 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -124.497 Base-Backbone interact. energy: -1.212 local terms energy: -130.117241 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -34.408 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: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -404.654646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.654646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.770518 (E_RNA) where: Base-Base interactions energy: -290.217 where: short stacking energy: -101.443 Base-Backbone interact. energy: 1.901 local terms energy: -119.454698 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -612.134147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.134147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271546 (E_RNA) where: Base-Base interactions energy: -440.728 where: short stacking energy: -173.774 Base-Backbone interact. energy: -0.003 local terms energy: -171.540364 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -33.317 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -51.357 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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -610.679094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.849826 (E_RNA) where: Base-Base interactions energy: -446.354 where: short stacking energy: -175.124 Base-Backbone interact. energy: -0.125 local terms energy: -164.370920 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -592.887471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.887471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.019963 (E_RNA) where: Base-Base interactions energy: -438.762 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.002 local terms energy: -154.256257 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -48.085 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -579.231836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.871855 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.001 local terms energy: -155.061466 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -512.432394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.432394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.116219 (E_RNA) where: Base-Base interactions energy: -387.949 where: short stacking energy: -140.722 Base-Backbone interact. energy: 0.018 local terms energy: -125.428976 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -571.962070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.962070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.108197 (E_RNA) where: Base-Base interactions energy: -422.081 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.010 local terms energy: -150.017036 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -501.341835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.341835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.548068 (E_RNA) where: Base-Base interactions energy: -367.122 where: short stacking energy: -137.728 Base-Backbone interact. energy: 1.538 local terms energy: -139.074861 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -495.392064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.392064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.920294 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.763 local terms energy: -132.656961 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 4.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -486.676056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.676056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.203492 (E_RNA) where: Base-Base interactions energy: -367.670 where: short stacking energy: -133.401 Base-Backbone interact. energy: 0.595 local terms energy: -120.128546 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -38.135 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: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -387.829950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.829950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.391266 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.756 local terms energy: -95.094623 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 6.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -602.272429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.272429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.638691 (E_RNA) where: Base-Base interactions energy: -446.414 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.156 local terms energy: -156.068592 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -595.916070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.916070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.010001 (E_RNA) where: Base-Base interactions energy: -435.292 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.006 local terms energy: -160.711715 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.014 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -600.467740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.467740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.684989 (E_RNA) where: Base-Base interactions energy: -443.492 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.002 local terms energy: -157.190891 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -576.373443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.373443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.722186 (E_RNA) where: Base-Base interactions energy: -426.092 where: short stacking energy: -163.134 Base-Backbone interact. energy: 0.033 local terms energy: -150.662997 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -534.380292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.380292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.737248 (E_RNA) where: Base-Base interactions energy: -396.731 where: short stacking energy: -139.252 Base-Backbone interact. energy: 1.068 local terms energy: -139.074640 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -39.810 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -568.583466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.583466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902249 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -150.992620 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -493.198865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.419202 (E_RNA) where: Base-Base interactions energy: -360.271 where: short stacking energy: -130.025 Base-Backbone interact. energy: -0.416 local terms energy: -134.991357 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -505.070462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.070462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.039894 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -136.501 Base-Backbone interact. energy: -0.020 local terms energy: -133.132168 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -488.349612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.349612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.294767 (E_RNA) where: Base-Base interactions energy: -375.314 where: short stacking energy: -141.199 Base-Backbone interact. energy: 5.918 local terms energy: -121.898862 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 2.945 (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: 187 Temperature: 1.350000 Total energy: -388.461686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.461686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.636980 (E_RNA) where: Base-Base interactions energy: -281.630 where: short stacking energy: -113.194 Base-Backbone interact. energy: -1.739 local terms energy: -115.267901 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -609.175717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.175717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.511762 (E_RNA) where: Base-Base interactions energy: -436.644 where: short stacking energy: -172.094 Base-Backbone interact. energy: -0.020 local terms energy: -172.847757 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -33.440 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -598.868990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983378 (E_RNA) where: Base-Base interactions energy: -439.891 where: short stacking energy: -175.372 Base-Backbone interact. energy: -0.002 local terms energy: -159.089765 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.495 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -585.138104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.138104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411098 (E_RNA) where: Base-Base interactions energy: -428.999 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.241 local terms energy: -156.171634 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -591.310344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.310344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473318 (E_RNA) where: Base-Base interactions energy: -424.357 where: short stacking energy: -163.814 Base-Backbone interact. energy: -0.005 local terms energy: -167.111632 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -49.482 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -536.488880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.488880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.645070 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -148.226 Base-Backbone interact. energy: 3.014 local terms energy: -142.572526 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -557.826946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.826946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.991308 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.239 local terms energy: -147.624047 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -499.815800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.815800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266804 (E_RNA) where: Base-Base interactions energy: -369.435 where: short stacking energy: -133.926 Base-Backbone interact. energy: -0.217 local terms energy: -132.614666 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.914 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -499.125198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.125198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.620663 (E_RNA) where: Base-Base interactions energy: -383.075 where: short stacking energy: -139.962 Base-Backbone interact. energy: 0.150 local terms energy: -120.994758 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -504.084035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.084035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.909082 (E_RNA) where: Base-Base interactions energy: -381.326 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.832 local terms energy: -122.750839 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -389.502751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.502751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.341785 (E_RNA) where: Base-Base interactions energy: -276.269 where: short stacking energy: -119.016 Base-Backbone interact. energy: 0.361 local terms energy: -126.434425 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 12.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -607.303320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.303320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.741137 (E_RNA) where: Base-Base interactions energy: -448.285 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.001 local terms energy: -159.838169 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -603.054221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.054221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.249829 (E_RNA) where: Base-Base interactions energy: -436.123 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.001 local terms energy: -167.126023 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -51.291 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: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -592.293623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.514002 (E_RNA) where: Base-Base interactions energy: -432.236 where: short stacking energy: -169.160 Base-Backbone interact. energy: -0.593 local terms energy: -159.684794 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -577.672254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.906986 (E_RNA) where: Base-Base interactions energy: -431.872 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.001 local terms energy: -146.034146 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -49.722 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: 189 Temperature: 1.100000 Total energy: -546.530718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.041836 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.385 local terms energy: -148.334457 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -39.453 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -570.739564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.739564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.069643 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.094 local terms energy: -149.684807 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -47.961 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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -500.296143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.296143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.954596 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -143.432 Base-Backbone interact. energy: 0.606 local terms energy: -130.314173 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -485.144726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.144726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.306404 (E_RNA) where: Base-Base interactions energy: -363.590 where: short stacking energy: -137.342 Base-Backbone interact. energy: -0.418 local terms energy: -122.452241 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -496.534330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.534330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.328924 (E_RNA) where: Base-Base interactions energy: -367.765 where: short stacking energy: -128.020 Base-Backbone interact. energy: -1.268 local terms energy: -129.296401 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -416.207542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.207542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.832321 (E_RNA) where: Base-Base interactions energy: -302.507 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.456 local terms energy: -123.868811 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 10.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -609.813732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.813732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.991186 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.000 local terms energy: -176.035699 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -50.657 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -602.935439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.935439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.040945 (E_RNA) where: Base-Base interactions energy: -433.181 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.003 local terms energy: -169.857226 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -597.211579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.464383 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -168.348 Base-Backbone interact. energy: -0.003 local terms energy: -157.407652 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -49.872 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: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -594.694545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.694545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.885684 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -172.278 Base-Backbone interact. energy: -0.000 local terms energy: -161.552273 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -579.216159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.216159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.634482 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.008 local terms energy: -157.451416 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.297 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: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -534.057767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.057767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597842 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -146.831 Base-Backbone interact. energy: 0.603 local terms energy: -137.048436 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -40.843 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: 7, replica: 1 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -502.365900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.365900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.378553 (E_RNA) where: Base-Base interactions energy: -374.619 where: short stacking energy: -143.697 Base-Backbone interact. energy: -0.602 local terms energy: -132.149341 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -478.702540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.702540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.288607 (E_RNA) where: Base-Base interactions energy: -362.688 where: short stacking energy: -136.207 Base-Backbone interact. energy: 5.735 local terms energy: -125.335655 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -493.500383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.638235 (E_RNA) where: Base-Base interactions energy: -374.756 where: short stacking energy: -140.568 Base-Backbone interact. energy: 0.519 local terms energy: -120.400670 where: bonds (distance) C4'-P energy: -4.955 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.350 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: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -416.805431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.805431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.041419 (E_RNA) where: Base-Base interactions energy: -299.502 where: short stacking energy: -112.777 Base-Backbone interact. energy: -1.257 local terms energy: -124.670473 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -602.504171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.504171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.623117 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.001 local terms energy: -157.748274 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -49.934 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: 191 Temperature: 0.950000 Total energy: -602.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.626982 (E_RNA) where: Base-Base interactions energy: -432.565 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.002 local terms energy: -170.059249 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -595.407183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.407183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911363 (E_RNA) where: Base-Base interactions energy: -432.735 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.292 local terms energy: -162.883739 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -583.467402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.467402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828287 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -168.387 Base-Backbone interact. energy: -0.294 local terms energy: -147.060166 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -48.046 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: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -575.225288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.225288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.423627 (E_RNA) where: Base-Base interactions energy: -418.429 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.013 local terms energy: -157.282576 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -531.433241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.821982 (E_RNA) where: Base-Base interactions energy: -399.229 where: short stacking energy: -144.229 Base-Backbone interact. energy: 0.545 local terms energy: -133.137353 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -501.336377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.336377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.139860 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -132.133 Base-Backbone interact. energy: 3.837 local terms energy: -140.366113 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -502.874354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.874354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.523653 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -138.976 Base-Backbone interact. energy: 0.038 local terms energy: -125.211468 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -473.090522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.090522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168945 (E_RNA) where: Base-Base interactions energy: -349.630 where: short stacking energy: -130.380 Base-Backbone interact. energy: -0.093 local terms energy: -126.445065 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -405.987596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.987596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.343971 (E_RNA) where: Base-Base interactions energy: -296.976 where: short stacking energy: -112.589 Base-Backbone interact. energy: -0.266 local terms energy: -115.102046 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -608.824928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.824928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.946651 (E_RNA) where: Base-Base interactions energy: -451.348 where: short stacking energy: -176.275 Base-Backbone interact. energy: -0.003 local terms energy: -157.595223 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -601.682262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.682262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.856783 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.001 local terms energy: -167.083136 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -587.620309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.620309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.914265 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.005 local terms energy: -157.888636 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -49.967 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: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -596.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.480439 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -166.686 Base-Backbone interact. energy: -0.003 local terms energy: -165.604988 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -583.934715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.934715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160400 (E_RNA) where: Base-Base interactions energy: -424.212 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.001 local terms energy: -162.226213 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -525.835104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.835104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.526368 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -145.662 Base-Backbone interact. energy: 3.627 local terms energy: -141.703172 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -515.958758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.958758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.943460 (E_RNA) where: Base-Base interactions energy: -386.311 where: short stacking energy: -148.394 Base-Backbone interact. energy: -0.022 local terms energy: -132.304035 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -510.242556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.242556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.038452 (E_RNA) where: Base-Base interactions energy: -369.420 where: short stacking energy: -129.894 Base-Backbone interact. energy: -0.759 local terms energy: -140.859248 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -36.580 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: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -477.007913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.007913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.403907 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -134.952 Base-Backbone interact. energy: -0.721 local terms energy: -113.120239 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -345.589737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.589737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.858286 (E_RNA) where: Base-Base interactions energy: -247.413 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.390 local terms energy: -117.055148 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 19.269 (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: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -609.406372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.406372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.750468 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.157 local terms energy: -174.612426 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -594.064349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.360604 (E_RNA) where: Base-Base interactions energy: -433.056 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.293 local terms energy: -161.011557 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -591.755237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.755237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.449563 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.001 local terms energy: -164.519366 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -590.860842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.056524 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.001 local terms energy: -156.651441 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -583.576509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.335797 (E_RNA) where: Base-Base interactions energy: -415.565 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.165 local terms energy: -168.605895 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.823 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: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -524.243842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.243842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.378727 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -152.219 Base-Backbone interact. energy: 5.532 local terms energy: -144.080421 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -529.658190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.658190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.369529 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.616 local terms energy: -147.089747 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -485.412471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.412471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.737309 (E_RNA) where: Base-Base interactions energy: -358.897 where: short stacking energy: -138.087 Base-Backbone interact. energy: -1.435 local terms energy: -130.405729 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 5.325 (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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -492.884432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.884432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.192804 (E_RNA) where: Base-Base interactions energy: -371.396 where: short stacking energy: -134.917 Base-Backbone interact. energy: 2.835 local terms energy: -129.894122 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -370.317764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.317764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.449785 (E_RNA) where: Base-Base interactions energy: -268.470 where: short stacking energy: -103.417 Base-Backbone interact. energy: -1.106 local terms energy: -107.174398 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -613.341056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.341056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.507545 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.015 local terms energy: -171.096705 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.874 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: 194 Temperature: 0.950000 Total energy: -610.070869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.070869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.276178 (E_RNA) where: Base-Base interactions energy: -444.093 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.289 local terms energy: -165.894139 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -50.448 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -592.946914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.946914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.271453 (E_RNA) where: Base-Base interactions energy: -434.878 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.280 local terms energy: -158.113767 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -48.957 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -585.997204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.997204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.139062 (E_RNA) where: Base-Base interactions energy: -423.545 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.001 local terms energy: -162.593068 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -584.768575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.234241 (E_RNA) where: Base-Base interactions energy: -422.469 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.004 local terms energy: -162.761051 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -51.391 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: 194 Temperature: 1.150000 Total energy: -517.988061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.988061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.602972 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -138.081 Base-Backbone interact. energy: -1.209 local terms energy: -135.845695 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -533.958332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.958332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.119076 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -148.258 Base-Backbone interact. energy: -0.503 local terms energy: -142.932981 where: bonds (distance) C4'-P energy: -32.576 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -40.746 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -485.909403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.909403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881472 (E_RNA) where: Base-Base interactions energy: -353.620 where: short stacking energy: -128.515 Base-Backbone interact. energy: 4.787 local terms energy: -143.047896 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -487.959022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.959022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.509929 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -140.942 Base-Backbone interact. energy: -1.219 local terms energy: -119.155901 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -395.287807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.287807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.356223 (E_RNA) where: Base-Base interactions energy: -295.712 where: short stacking energy: -113.096 Base-Backbone interact. energy: 2.123 local terms energy: -110.767821 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 9.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -613.322161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.322161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.568776 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -172.727 Base-Backbone interact. energy: -0.142 local terms energy: -171.524257 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -605.948522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.948522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.110332 (E_RNA) where: Base-Base interactions energy: -440.201 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.000 local terms energy: -165.909024 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.122 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -587.461962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.461962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.679796 (E_RNA) where: Base-Base interactions energy: -433.823 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.003 local terms energy: -153.853237 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -590.677209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.677209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873160 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.618 local terms energy: -161.043510 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -587.436049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.436049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.776829 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.003 local terms energy: -154.222822 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -530.951699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.951699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.657805 (E_RNA) where: Base-Base interactions energy: -385.996 where: short stacking energy: -145.499 Base-Backbone interact. energy: 0.891 local terms energy: -146.552241 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -509.318246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.318246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.587948 (E_RNA) where: Base-Base interactions energy: -387.754 where: short stacking energy: -142.784 Base-Backbone interact. energy: 0.202 local terms energy: -122.036274 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -36.847 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -499.875138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.875138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758032 (E_RNA) where: Base-Base interactions energy: -367.803 where: short stacking energy: -129.286 Base-Backbone interact. energy: -1.057 local terms energy: -137.759859 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -500.670280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.670280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.066993 (E_RNA) where: Base-Base interactions energy: -368.616 where: short stacking energy: -131.719 Base-Backbone interact. energy: -1.355 local terms energy: -134.096704 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -420.988532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.988532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.114015 (E_RNA) where: Base-Base interactions energy: -325.574 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.226 local terms energy: -98.313938 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.063101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.063101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.266090 (E_RNA) where: Base-Base interactions energy: -442.061 where: short stacking energy: -170.329 Base-Backbone interact. energy: -0.042 local terms energy: -165.163366 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -602.016951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.016951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.356019 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -169.465 Base-Backbone interact. energy: -0.001 local terms energy: -163.724898 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -592.061565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.061565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.677180 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.001 local terms energy: -154.899819 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -581.616692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.616692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837456 (E_RNA) where: Base-Base interactions energy: -428.606 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.000 local terms energy: -153.230944 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -52.341 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -543.899542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.899542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363971 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -151.962 Base-Backbone interact. energy: 1.873 local terms energy: -142.039660 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -579.044903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.044903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374266 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.000 local terms energy: -156.365335 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -519.005279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.446184 (E_RNA) where: Base-Base interactions energy: -390.597 where: short stacking energy: -149.327 Base-Backbone interact. energy: 1.502 local terms energy: -132.351081 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -38.768 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -503.692511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.692511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.563686 (E_RNA) where: Base-Base interactions energy: -368.769 where: short stacking energy: -137.514 Base-Backbone interact. energy: -0.670 local terms energy: -135.123909 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -478.754455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.754455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.346928 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -127.496 Base-Backbone interact. energy: 0.915 local terms energy: -114.090416 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -33.947 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: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -462.408303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.408303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.508799 (E_RNA) where: Base-Base interactions energy: -335.603 where: short stacking energy: -120.150 Base-Backbone interact. energy: -1.633 local terms energy: -129.273647 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -607.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.178292 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.001 local terms energy: -166.582474 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.130 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -599.982105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.044766 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.001 local terms energy: -168.630405 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -585.835010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.954266 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.001 local terms energy: -157.072049 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.376 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -581.669379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.669379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.203343 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -173.207 Base-Backbone interact. energy: -0.002 local terms energy: -147.306132 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.620 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: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -543.485710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.172619 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -149.931 Base-Backbone interact. energy: 0.879 local terms energy: -145.898352 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -583.599811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.149442 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.002 local terms energy: -155.289129 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -48.891 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: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -524.973168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.973168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.117903 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -144.211 Base-Backbone interact. energy: 1.053 local terms energy: -132.591144 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -490.550039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.550039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.834944 (E_RNA) where: Base-Base interactions energy: -357.677 where: short stacking energy: -138.571 Base-Backbone interact. energy: 4.740 local terms energy: -140.445666 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -475.805690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.805690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.409963 (E_RNA) where: Base-Base interactions energy: -352.299 where: short stacking energy: -134.299 Base-Backbone interact. energy: -0.144 local terms energy: -124.966744 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -492.571453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.571453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.404545 (E_RNA) where: Base-Base interactions energy: -363.892 where: short stacking energy: -137.336 Base-Backbone interact. energy: -1.253 local terms energy: -129.259974 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -43.556 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -611.201641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.201641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.497115 (E_RNA) where: Base-Base interactions energy: -441.652 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.008 local terms energy: -170.253410 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -597.760588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.760588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.921314 (E_RNA) where: Base-Base interactions energy: -434.627 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.000 local terms energy: -163.294400 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.376 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -590.131306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.456562 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -170.893 Base-Backbone interact. energy: -0.002 local terms energy: -158.716669 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -583.398823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.398823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.624409 (E_RNA) where: Base-Base interactions energy: -435.615 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.003 local terms energy: -148.006575 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.820 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -578.038057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.038057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.339401 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.001 local terms energy: -151.347468 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.542 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -526.520073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.520073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.148512 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -142.468 Base-Backbone interact. energy: 6.375 local terms energy: -154.282345 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -520.420635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.420635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.118719 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -142.880 Base-Backbone interact. energy: 1.595 local terms energy: -127.592064 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -470.570469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.570469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.696265 (E_RNA) where: Base-Base interactions energy: -353.250 where: short stacking energy: -130.763 Base-Backbone interact. energy: -0.251 local terms energy: -118.195834 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -507.546368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.546368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.162922 (E_RNA) where: Base-Base interactions energy: -376.703 where: short stacking energy: -137.198 Base-Backbone interact. energy: -1.300 local terms energy: -130.160561 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -40.383 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -458.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.010172 (E_RNA) where: Base-Base interactions energy: -349.582 where: short stacking energy: -129.735 Base-Backbone interact. energy: 0.131 local terms energy: -114.231727 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -606.642427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.642427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.039930 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -168.175 Base-Backbone interact. energy: -0.003 local terms energy: -170.432369 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -51.832 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: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -602.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.259518 (E_RNA) where: Base-Base interactions energy: -435.268 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.002 local terms energy: -166.988754 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -586.717964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.717964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.842311 (E_RNA) where: Base-Base interactions energy: -426.355 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.001 local terms energy: -160.486480 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.314 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: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -592.719357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.874402 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.001 local terms energy: -163.531786 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -52.423 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: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -579.255769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.059486 (E_RNA) where: Base-Base interactions energy: -419.578 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.280 local terms energy: -160.202236 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -51.542 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -531.992873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.992873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.592550 (E_RNA) where: Base-Base interactions energy: -393.999 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.851 local terms energy: -137.742138 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -512.721460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.721460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.810336 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.990 local terms energy: -149.731488 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 5.089 (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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -524.613516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.613516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.362626 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -137.561 Base-Backbone interact. energy: -0.457 local terms energy: -144.624670 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -39.639 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -468.268660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.426964 (E_RNA) where: Base-Base interactions energy: -349.852 where: short stacking energy: -131.912 Base-Backbone interact. energy: -0.030 local terms energy: -122.752677 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -472.357986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.357986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.250880 (E_RNA) where: Base-Base interactions energy: -349.634 where: short stacking energy: -133.942 Base-Backbone interact. energy: -0.118 local terms energy: -125.499122 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -606.617937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.617937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.146856 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.041 local terms energy: -165.582248 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -602.619540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.619540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.023793 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.156 local terms energy: -169.304208 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -600.393884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478784 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -173.318 Base-Backbone interact. energy: -0.001 local terms energy: -160.212683 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -52.785 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: 200 Temperature: 1.050000 Total energy: -581.480521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511056 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.006 local terms energy: -161.273335 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -571.178623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.385860 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.001 local terms energy: -151.739126 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -47.443 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -533.747211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.747211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.477234 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.031 local terms energy: -145.607433 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -41.548 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: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -531.244210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.244210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748470 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -142.310 Base-Backbone interact. energy: 2.079 local terms energy: -137.866388 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -501.633825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.633825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.993191 (E_RNA) where: Base-Base interactions energy: -376.319 where: short stacking energy: -137.934 Base-Backbone interact. energy: -0.786 local terms energy: -125.888779 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -475.329053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.329053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.246864 (E_RNA) where: Base-Base interactions energy: -349.946 where: short stacking energy: -139.172 Base-Backbone interact. energy: 0.227 local terms energy: -131.527273 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 5.918 (S_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: 200 Temperature: 1.350000 Total energy: -440.084855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.084855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.633645 (E_RNA) where: Base-Base interactions energy: -320.426 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.123 local terms energy: -124.084324 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.909749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.909749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157452 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.305 local terms energy: -168.434460 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -597.552654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.552654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.029563 (E_RNA) where: Base-Base interactions energy: -433.088 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.037 local terms energy: -164.915538 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -591.605755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.605755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.919259 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.280 local terms energy: -160.197663 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -49.066 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: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -593.009998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.009998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.156987 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.001 local terms energy: -157.515247 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -577.355483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.355483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542770 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.002 local terms energy: -147.472397 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -47.689 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: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -532.797367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.797367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205151 (E_RNA) where: Base-Base interactions energy: -390.158 where: short stacking energy: -138.747 Base-Backbone interact. energy: 0.051 local terms energy: -143.098069 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -39.776 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -513.595260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.595260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.019287 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.464 local terms energy: -138.790380 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -499.342586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.342586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.404289 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -134.569 Base-Backbone interact. energy: 0.347 local terms energy: -133.319679 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -498.177786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.177786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026563 (E_RNA) where: Base-Base interactions energy: -367.200 where: short stacking energy: -131.555 Base-Backbone interact. energy: 0.582 local terms energy: -134.891263 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -465.676699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.676699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.128410 (E_RNA) where: Base-Base interactions energy: -347.149 where: short stacking energy: -126.734 Base-Backbone interact. energy: -1.814 local terms energy: -120.248304 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -600.529903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.529903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.639124 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.004 local terms energy: -169.560652 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.109 (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: 202 Temperature: 0.950000 Total energy: -597.297415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.297415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430142 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -162.967 Base-Backbone interact. energy: -0.002 local terms energy: -165.007599 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -590.352371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.352371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.661120 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.008 local terms energy: -159.230801 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.093346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.380746 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.001 local terms energy: -156.545019 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -578.278733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.278733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.655166 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.081 local terms energy: -158.868383 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -52.033 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: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -531.697446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.697446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.137898 (E_RNA) where: Base-Base interactions energy: -398.322 where: short stacking energy: -139.198 Base-Backbone interact. energy: -1.671 local terms energy: -132.144745 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -37.786 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -500.627702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.627702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.371790 (E_RNA) where: Base-Base interactions energy: -359.012 where: short stacking energy: -130.385 Base-Backbone interact. energy: 1.226 local terms energy: -144.585802 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.443 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -492.057003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.057003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.629994 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -135.427 Base-Backbone interact. energy: 0.233 local terms energy: -119.545287 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -32.257 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: 202 Temperature: 1.300000 Total energy: -462.787848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.787848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.955660 (E_RNA) where: Base-Base interactions energy: -340.425 where: short stacking energy: -128.136 Base-Backbone interact. energy: 2.286 local terms energy: -128.816891 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -472.172945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.172945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494284 (E_RNA) where: Base-Base interactions energy: -355.443 where: short stacking energy: -131.949 Base-Backbone interact. energy: 0.136 local terms energy: -120.288081 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -613.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342183 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -173.643 Base-Backbone interact. energy: -0.012 local terms energy: -172.269410 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -53.405 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: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -607.139914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.549233 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.001 local terms energy: -165.484444 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.717 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -595.563323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.563323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.942693 (E_RNA) where: Base-Base interactions energy: -440.270 where: short stacking energy: -170.027 Base-Backbone interact. energy: -0.001 local terms energy: -155.671759 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.558 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -583.595381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.595381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.230863 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.001 local terms energy: -157.271525 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -580.829144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.829144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094755 (E_RNA) where: Base-Base interactions energy: -431.506 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.002 local terms energy: -149.586792 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -51.107 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -528.517411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.517411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205414 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -149.504 Base-Backbone interact. energy: -1.006 local terms energy: -143.158171 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -508.706732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.706732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.504599 (E_RNA) where: Base-Base interactions energy: -389.913 where: short stacking energy: -140.489 Base-Backbone interact. energy: 1.605 local terms energy: -123.056917 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -505.386709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.386709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.773164 (E_RNA) where: Base-Base interactions energy: -378.472 where: short stacking energy: -135.606 Base-Backbone interact. energy: -0.582 local terms energy: -127.719637 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -455.448039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.448039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.235681 (E_RNA) where: Base-Base interactions energy: -340.293 where: short stacking energy: -119.129 Base-Backbone interact. energy: 2.531 local terms energy: -120.599590 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -468.674083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.674083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.272584 (E_RNA) where: Base-Base interactions energy: -350.767 where: short stacking energy: -132.413 Base-Backbone interact. energy: -0.136 local terms energy: -120.369081 where: bonds (distance) C4'-P energy: -10.972 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.599 (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: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -603.077171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.077171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.303349 (E_RNA) where: Base-Base interactions energy: -435.827 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.002 local terms energy: -168.104879 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.566658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.566658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.940716 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.002 local terms energy: -168.367373 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.849 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: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -592.474876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784322 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.001 local terms energy: -159.658258 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.763581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.763581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.958526 (E_RNA) where: Base-Base interactions energy: -425.575 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.003 local terms energy: -162.380129 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.513 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -582.441619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.512997 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -161.555 Base-Backbone interact. energy: -0.013 local terms energy: -163.780467 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -27.279 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -529.970058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.642757 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -137.802 Base-Backbone interact. energy: 1.026 local terms energy: -137.451841 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -508.878727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.209608 (E_RNA) where: Base-Base interactions energy: -382.627 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.522 local terms energy: -126.060742 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -503.440707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.154363 (E_RNA) where: Base-Base interactions energy: -381.492 where: short stacking energy: -141.896 Base-Backbone interact. energy: 2.153 local terms energy: -124.815726 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -37.655 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: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -482.688637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.688637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.818525 (E_RNA) where: Base-Base interactions energy: -359.199 where: short stacking energy: -126.003 Base-Backbone interact. energy: -0.627 local terms energy: -123.992640 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -435.823441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.823441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.544368 (E_RNA) where: Base-Base interactions energy: -324.432 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.128 local terms energy: -119.126630 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 6.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -609.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.510685 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -168.590 Base-Backbone interact. energy: -0.005 local terms energy: -172.641560 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -52.958 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.361544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.361544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.746118 (E_RNA) where: Base-Base interactions energy: -437.231 where: short stacking energy: -172.357 Base-Backbone interact. energy: -0.000 local terms energy: -154.514948 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -591.932013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.932013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183752 (E_RNA) where: Base-Base interactions energy: -429.044 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.628 local terms energy: -162.511389 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.362 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: 205 Temperature: 1.050000 Total energy: -596.470781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.643177 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.813 local terms energy: -163.580888 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.413 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: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -580.641006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.641006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987971 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -158.279413 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -538.543120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.543120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261356 (E_RNA) where: Base-Base interactions energy: -391.107 where: short stacking energy: -150.678 Base-Backbone interact. energy: 0.826 local terms energy: -148.980967 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -519.680700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.680700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.903371 (E_RNA) where: Base-Base interactions energy: -385.568 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.304 local terms energy: -135.031805 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -36.616 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: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -500.683032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.683032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.173213 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -138.212 Base-Backbone interact. energy: 0.391 local terms energy: -129.869505 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -494.810689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.810689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.998542 (E_RNA) where: Base-Base interactions energy: -362.562 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.747 local terms energy: -133.689700 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -418.129724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.129724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.649012 (E_RNA) where: Base-Base interactions energy: -312.823 where: short stacking energy: -115.799 Base-Backbone interact. energy: 3.958 local terms energy: -116.155110 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.371 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -594.113865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.299992 (E_RNA) where: Base-Base interactions energy: -442.453 where: short stacking energy: -169.626 Base-Backbone interact. energy: -0.123 local terms energy: -151.724141 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -595.101189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.101189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161674 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.003 local terms energy: -163.723892 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.113 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -593.542574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.542574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.891604 (E_RNA) where: Base-Base interactions energy: -434.455 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.005 local terms energy: -159.431657 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -581.775603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.775603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.947953 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.129 local terms energy: -162.571680 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.876 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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -573.285263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.450561 (E_RNA) where: Base-Base interactions energy: -425.821 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.212 local terms energy: -147.417719 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.841 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: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -509.759715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.966713 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.396 local terms energy: -140.838240 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -38.825 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -507.768528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.768528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.501060 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -137.521 Base-Backbone interact. energy: 1.916 local terms energy: -127.200776 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -500.473084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.473084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.346012 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -142.639 Base-Backbone interact. energy: 1.647 local terms energy: -125.830608 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -38.382 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -416.822066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.822066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.043721 (E_RNA) where: Base-Base interactions energy: -302.266 where: short stacking energy: -113.893 Base-Backbone interact. energy: -1.751 local terms energy: -120.025916 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 7.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -475.944039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.944039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.506825 (E_RNA) where: Base-Base interactions energy: -348.773 where: short stacking energy: -129.208 Base-Backbone interact. energy: 1.279 local terms energy: -131.012537 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -603.286225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.380043 (E_RNA) where: Base-Base interactions energy: -449.433 where: short stacking energy: -171.620 Base-Backbone interact. energy: -0.578 local terms energy: -153.369289 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.905 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -598.224808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.224808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.263118 (E_RNA) where: Base-Base interactions energy: -436.285 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.080 local terms energy: -161.898129 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -592.922262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.922262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.290311 (E_RNA) where: Base-Base interactions energy: -425.464 where: short stacking energy: -170.705 Base-Backbone interact. energy: -0.004 local terms energy: -167.821622 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -49.562 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: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -577.424102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.424102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.548257 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.001 local terms energy: -153.998080 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -49.908 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -581.626402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879766 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -163.826 Base-Backbone interact. energy: -0.002 local terms energy: -157.649821 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.987 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: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -510.143400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.143400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.498639 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -144.688 Base-Backbone interact. energy: 1.039 local terms energy: -131.110773 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 4.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -529.752348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.752348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.680394 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -141.023 Base-Backbone interact. energy: 1.847 local terms energy: -135.822666 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -510.723155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.723155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.052499 (E_RNA) where: Base-Base interactions energy: -376.793 where: short stacking energy: -140.452 Base-Backbone interact. energy: 3.177 local terms energy: -140.436851 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -399.845131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.845131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.522854 (E_RNA) where: Base-Base interactions energy: -293.887 where: short stacking energy: -112.230 Base-Backbone interact. energy: -0.516 local terms energy: -114.119705 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -495.366501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.366501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.469523 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.087 local terms energy: -133.944929 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -35.821 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: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -606.769220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.769220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.999264 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.001 local terms energy: -164.587416 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -50.562 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: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -598.413172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.556706 (E_RNA) where: Base-Base interactions energy: -434.861 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.002 local terms energy: -163.693855 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -52.216 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -582.079963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.079963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.314320 (E_RNA) where: Base-Base interactions energy: -419.059 where: short stacking energy: -162.713 Base-Backbone interact. energy: -0.000 local terms energy: -163.254537 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -46.543 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: 208 Temperature: 1.050000 Total energy: -593.117460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.239787 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.415 local terms energy: -157.952025 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -49.771 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: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -584.624796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.857386 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.012 local terms energy: -155.185823 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -525.182961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.182961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738567 (E_RNA) where: Base-Base interactions energy: -390.905 where: short stacking energy: -146.542 Base-Backbone interact. energy: 0.463 local terms energy: -135.296265 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -39.304 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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -526.600381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.600381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.370635 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.883 local terms energy: -140.139960 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -513.692307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.692307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437767 (E_RNA) where: Base-Base interactions energy: -382.430 where: short stacking energy: -140.103 Base-Backbone interact. energy: 2.766 local terms energy: -134.774138 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -40.619 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: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -507.367703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.367703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.750174 (E_RNA) where: Base-Base interactions energy: -378.555 where: short stacking energy: -138.125 Base-Backbone interact. energy: 0.785 local terms energy: -131.979771 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -415.923307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.923307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.044277 (E_RNA) where: Base-Base interactions energy: -307.251 where: short stacking energy: -119.821 Base-Backbone interact. energy: 0.938 local terms energy: -117.731489 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 8.121 (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: 209 Temperature: 0.900000 Total energy: -603.477269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.724620 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.874 local terms energy: -167.104742 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -52.946 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -599.476114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.151947 (E_RNA) where: Base-Base interactions energy: -428.589 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.001 local terms energy: -171.562284 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -605.946415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.159949 (E_RNA) where: Base-Base interactions energy: -435.599 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.009 local terms energy: -170.551928 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -585.692856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.692856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.191875 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.008 local terms energy: -152.313684 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -52.277 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: 209 Temperature: 1.100000 Total energy: -581.189696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.189696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494568 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -166.435 Base-Backbone interact. energy: -0.004 local terms energy: -148.641607 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -520.400869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.951680 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.558 local terms energy: -132.481616 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -512.709412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.709412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838753 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -139.311 Base-Backbone interact. energy: 1.319 local terms energy: -137.228890 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -38.261 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -522.179969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.179969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.036561 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -140.350 Base-Backbone interact. energy: -0.601 local terms energy: -138.599538 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -39.722 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -501.042837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.042837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.084491 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -135.884 Base-Backbone interact. energy: -0.477 local terms energy: -130.099844 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -411.970454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.970454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.724101 (E_RNA) where: Base-Base interactions energy: -303.241 where: short stacking energy: -112.833 Base-Backbone interact. energy: 1.371 local terms energy: -116.854051 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -33.504 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: 1, replica: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -605.271484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.271484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.458768 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.003 local terms energy: -168.609508 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -52.278 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -603.462241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.462241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.698476 (E_RNA) where: Base-Base interactions energy: -436.896 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.006 local terms energy: -166.795896 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -51.493 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: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -589.926155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.926155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040661 (E_RNA) where: Base-Base interactions energy: -424.424 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.013 local terms energy: -165.603756 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.980 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: 210 Temperature: 1.050000 Total energy: -581.179160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.429798 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.158 local terms energy: -154.887179 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.773 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -581.193140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.193140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.548948 (E_RNA) where: Base-Base interactions energy: -427.972 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.000 local terms energy: -153.576789 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.051 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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -510.993387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.993387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.866327 (E_RNA) where: Base-Base interactions energy: -381.262 where: short stacking energy: -140.367 Base-Backbone interact. energy: 1.853 local terms energy: -132.704826 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -516.504707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.504707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833807 (E_RNA) where: Base-Base interactions energy: -379.012 where: short stacking energy: -138.311 Base-Backbone interact. energy: 1.207 local terms energy: -145.028314 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -498.099324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.099324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.391458 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -137.218 Base-Backbone interact. energy: -0.289 local terms energy: -130.548113 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 2.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -511.352743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.352743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.004219 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -142.945 Base-Backbone interact. energy: -1.274 local terms energy: -120.250358 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -382.157208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.157208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.747285 (E_RNA) where: Base-Base interactions energy: -286.623 where: short stacking energy: -102.604 Base-Backbone interact. energy: 0.248 local terms energy: -105.372745 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 9.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.082884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.082884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172097 (E_RNA) where: Base-Base interactions energy: -439.629 where: short stacking energy: -172.419 Base-Backbone interact. energy: -0.000 local terms energy: -166.542414 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.132 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: 211 Temperature: 0.950000 Total energy: -605.206500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.206500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514195 (E_RNA) where: Base-Base interactions energy: -443.008 where: short stacking energy: -173.910 Base-Backbone interact. energy: -0.001 local terms energy: -162.505739 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -591.524641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.524641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.823766 (E_RNA) where: Base-Base interactions energy: -436.496 where: short stacking energy: -167.379 Base-Backbone interact. energy: 0.258 local terms energy: -155.585788 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -49.644 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: 211 Temperature: 1.050000 Total energy: -583.875960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.066496 (E_RNA) where: Base-Base interactions energy: -428.081 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.001 local terms energy: -155.984684 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -33.700 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -587.549369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.549369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.617758 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.044 local terms energy: -148.223092 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -49.291 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -525.827395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.827395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.662400 (E_RNA) where: Base-Base interactions energy: -382.567 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.215 local terms energy: -145.880575 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -521.734007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.734007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.996776 (E_RNA) where: Base-Base interactions energy: -388.161 where: short stacking energy: -142.716 Base-Backbone interact. energy: 0.378 local terms energy: -134.213074 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -40.552 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: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -499.944689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.210435 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -143.784 Base-Backbone interact. energy: 2.726 local terms energy: -138.617847 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -498.237137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.924583 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -142.207 Base-Backbone interact. energy: 0.122 local terms energy: -123.909458 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -36.772 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -408.811353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.811353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.934973 (E_RNA) where: Base-Base interactions energy: -316.266 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.125 local terms energy: -106.544428 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 14.124 (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: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -611.712496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905671 (E_RNA) where: Base-Base interactions energy: -447.667 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.000 local terms energy: -164.335171 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -603.921658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.921658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.216595 (E_RNA) where: Base-Base interactions energy: -444.156 where: short stacking energy: -170.270 Base-Backbone interact. energy: -0.001 local terms energy: -160.059130 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -51.215 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: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -587.900216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197636 (E_RNA) where: Base-Base interactions energy: -429.346 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.022 local terms energy: -158.830152 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -50.730 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -584.538306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080885 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.631 local terms energy: -161.245127 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -575.761827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.761827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256544 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.001 local terms energy: -150.654770 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.057 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: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -524.379598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.379598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.456194 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -150.959 Base-Backbone interact. energy: -1.064 local terms energy: -138.595688 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -516.585891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.585891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.297401 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -138.491 Base-Backbone interact. energy: 1.892 local terms energy: -131.512496 where: bonds (distance) C4'-P energy: -8.125 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -27.436 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -499.731119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.037774 (E_RNA) where: Base-Base interactions energy: -373.874 where: short stacking energy: -136.888 Base-Backbone interact. energy: 0.516 local terms energy: -129.979574 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -497.965561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.965561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.640269 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -133.251 Base-Backbone interact. energy: -0.684 local terms energy: -122.249726 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -456.465454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.465454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.754603 (E_RNA) where: Base-Base interactions energy: -343.301 where: short stacking energy: -135.027 Base-Backbone interact. energy: 0.649 local terms energy: -123.102287 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 9.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -609.306494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.306494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.639461 (E_RNA) where: Base-Base interactions energy: -440.173 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.803 local terms energy: -168.666407 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -29.637 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.333 (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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -600.725288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.725288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905130 (E_RNA) where: Base-Base interactions energy: -435.818 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.164 local terms energy: -164.923116 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.161 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: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -592.727579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.051375 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.010 local terms energy: -166.611572 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -49.303 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -581.458865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.458865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601336 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.023 local terms energy: -156.141682 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.119 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -578.983156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.983156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.256893 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.001 local terms energy: -147.945998 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.147 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -527.041025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.041025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048255 (E_RNA) where: Base-Base interactions energy: -396.641 where: short stacking energy: -141.317 Base-Backbone interact. energy: 1.359 local terms energy: -132.766114 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -515.501568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.501568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.245607 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -140.281 Base-Backbone interact. energy: -1.527 local terms energy: -134.023153 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -498.658749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.658749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.514994 (E_RNA) where: Base-Base interactions energy: -369.719 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.535 local terms energy: -129.260604 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -497.437093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.437093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.569681 (E_RNA) where: Base-Base interactions energy: -370.864 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.515 local terms energy: -131.967816 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -452.650953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.650953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.782912 (E_RNA) where: Base-Base interactions energy: -330.887 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.566 local terms energy: -126.329499 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 5.132 (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: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -605.971764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.971764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.198100 (E_RNA) where: Base-Base interactions energy: -438.954 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.002 local terms energy: -167.242016 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -49.074 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: 4 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -599.705226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.705226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793209 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.240 local terms energy: -156.762604 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -573.103356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.446192 (E_RNA) where: Base-Base interactions energy: -423.975 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.110 local terms energy: -149.360479 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -586.584418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.584418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.058126 (E_RNA) where: Base-Base interactions energy: -434.122 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.436 local terms energy: -152.500044 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -51.664 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -577.918759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.918759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.454601 (E_RNA) where: Base-Base interactions energy: -426.191 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.002 local terms energy: -152.262080 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.678 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: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -535.064085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.064085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628930 (E_RNA) where: Base-Base interactions energy: -397.944 where: short stacking energy: -150.745 Base-Backbone interact. energy: 0.526 local terms energy: -138.210926 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -41.802 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: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -524.606951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.606951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.596553 (E_RNA) where: Base-Base interactions energy: -391.382 where: short stacking energy: -142.819 Base-Backbone interact. energy: 0.318 local terms energy: -138.532851 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -39.391 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: 214 Temperature: 1.250000 Total energy: -501.863928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.863928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.226555 (E_RNA) where: Base-Base interactions energy: -356.974 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.179 local terms energy: -149.072717 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 4.363 (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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -455.010572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.010572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.719326 (E_RNA) where: Base-Base interactions energy: -350.572 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.134 local terms energy: -112.013797 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 7.709 (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: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -484.890280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.890280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.116907 (E_RNA) where: Base-Base interactions energy: -363.243 where: short stacking energy: -134.730 Base-Backbone interact. energy: -1.000 local terms energy: -123.874067 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -601.183903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.183903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351177 (E_RNA) where: Base-Base interactions energy: -443.636 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.001 local terms energy: -157.714309 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -51.529 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: 215 Temperature: 0.950000 Total energy: -585.034244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.034244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.373671 (E_RNA) where: Base-Base interactions energy: -433.074 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.294 local terms energy: -152.006020 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.051461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.051461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183014 (E_RNA) where: Base-Base interactions energy: -433.809 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.001 local terms energy: -160.373646 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -50.330 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: 215 Temperature: 1.050000 Total energy: -592.296711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.550534 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.123 local terms energy: -163.659261 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -52.606 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: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -588.903455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.903455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.487946 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.001 local terms energy: -155.313065 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -530.320483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.414331 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -141.838 Base-Backbone interact. energy: 1.247 local terms energy: -145.780082 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -530.531425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.531425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.744863 (E_RNA) where: Base-Base interactions energy: -391.998 where: short stacking energy: -138.568 Base-Backbone interact. energy: 0.136 local terms energy: -138.882423 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -37.244 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: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -466.858438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.858438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.901876 (E_RNA) where: Base-Base interactions energy: -346.823 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.021 local terms energy: -123.058139 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -506.390013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.390013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.041791 (E_RNA) where: Base-Base interactions energy: -374.394 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.922 local terms energy: -131.725600 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -37.355 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: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -483.118635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.118635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.934200 (E_RNA) where: Base-Base interactions energy: -354.433 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.335 local terms energy: -131.166838 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -595.737974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095153 (E_RNA) where: Base-Base interactions energy: -429.793 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.002 local terms energy: -166.300386 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.204 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: 5 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -589.618194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.618194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709762 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -152.388174 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -49.578 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -595.417129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.417129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.892321 (E_RNA) where: Base-Base interactions energy: -436.648 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.399 local terms energy: -158.844667 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -582.581880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.581880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.656298 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.003 local terms energy: -146.763684 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -534.191779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.191779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551128 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -148.649 Base-Backbone interact. energy: -1.226 local terms energy: -128.553243 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -575.502755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.502755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.982381 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.159 local terms energy: -152.939113 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.955 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -480.273604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.273604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.466219 (E_RNA) where: Base-Base interactions energy: -355.983 where: short stacking energy: -124.758 Base-Backbone interact. energy: -0.005 local terms energy: -126.477668 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -498.323308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.323308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.011684 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -142.134 Base-Backbone interact. energy: 6.021 local terms energy: -115.640844 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -502.794115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.794115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.459022 (E_RNA) where: Base-Base interactions energy: -376.424 where: short stacking energy: -138.351 Base-Backbone interact. energy: -0.988 local terms energy: -129.523124 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -486.719735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.719735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.831982 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.088 local terms energy: -128.182612 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -598.764601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.764601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114899 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -172.051 Base-Backbone interact. energy: -0.001 local terms energy: -163.015909 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -597.781620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.781620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.011903 (E_RNA) where: Base-Base interactions energy: -433.401 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.041 local terms energy: -164.569433 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -593.953810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.953810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.174442 (E_RNA) where: Base-Base interactions energy: -428.786 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.000 local terms energy: -165.430059 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -51.047 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -588.299215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.299215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.633547 (E_RNA) where: Base-Base interactions energy: -427.879 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.158 local terms energy: -160.597078 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.284 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: 217 Temperature: 1.100000 Total energy: -542.875529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.875529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.523659 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -158.094 Base-Backbone interact. energy: 0.777 local terms energy: -134.318371 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -40.814 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: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -574.081990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.081990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.328194 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.001 local terms energy: -154.989491 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -472.560576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.560576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.951237 (E_RNA) where: Base-Base interactions energy: -357.697 where: short stacking energy: -144.078 Base-Backbone interact. energy: -0.564 local terms energy: -121.690214 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -494.496906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.496906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.325387 (E_RNA) where: Base-Base interactions energy: -370.106 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.060 local terms energy: -127.159484 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -12.547 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -480.139512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.139512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202524 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.412 local terms energy: -111.294846 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -476.319777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.319777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478559 (E_RNA) where: Base-Base interactions energy: -373.100 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.231 local terms energy: -109.147707 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -34.248 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -598.857576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.857576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.886947 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.001 local terms energy: -159.492224 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -49.800 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -593.220571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.620382 (E_RNA) where: Base-Base interactions energy: -433.854 where: short stacking energy: -169.891 Base-Backbone interact. energy: -0.001 local terms energy: -159.765358 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -593.936827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.936827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.113180 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -171.596 Base-Backbone interact. energy: -0.006 local terms energy: -161.272854 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -51.621 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: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -585.076253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.076253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.387459 (E_RNA) where: Base-Base interactions energy: -429.157 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.008 local terms energy: -156.222719 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -581.894095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.415996 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.001 local terms energy: -156.182497 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -49.241 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: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -529.452971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.452971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.390816 (E_RNA) where: Base-Base interactions energy: -382.545 where: short stacking energy: -147.740 Base-Backbone interact. energy: -2.187 local terms energy: -145.659205 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -40.064 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -497.428771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.428771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.561266 (E_RNA) where: Base-Base interactions energy: -364.710 where: short stacking energy: -133.440 Base-Backbone interact. energy: 4.931 local terms energy: -140.335925 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -464.637330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.637330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.177290 (E_RNA) where: Base-Base interactions energy: -354.168 where: short stacking energy: -127.687 Base-Backbone interact. energy: -0.121 local terms energy: -115.888752 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 5.540 (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: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -481.043510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.043510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.318770 (E_RNA) where: Base-Base interactions energy: -364.845 where: short stacking energy: -138.291 Base-Backbone interact. energy: -0.675 local terms energy: -119.798846 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -500.846527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.846527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.582177 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -142.042 Base-Backbone interact. energy: 0.617 local terms energy: -121.525779 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -606.828236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.828236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.106486 (E_RNA) where: Base-Base interactions energy: -439.221 where: short stacking energy: -172.385 Base-Backbone interact. energy: -0.002 local terms energy: -167.883666 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -594.996008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214014 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.007 local terms energy: -168.718736 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -49.802 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: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -595.923384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.923384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.237070 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.000 local terms energy: -161.879179 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -47.713 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: 219 Temperature: 1.050000 Total energy: -590.769702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.219703 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.045 local terms energy: -162.257712 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -582.292027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.292027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.672174 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.001 local terms energy: -169.167379 where: bonds (distance) C4'-P energy: -33.342 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -541.068233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.068233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001239 (E_RNA) where: Base-Base interactions energy: -400.469 where: short stacking energy: -151.123 Base-Backbone interact. energy: -1.207 local terms energy: -140.324700 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -490.951127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.951127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.350431 (E_RNA) where: Base-Base interactions energy: -371.848 where: short stacking energy: -144.723 Base-Backbone interact. energy: 3.096 local terms energy: -125.598723 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -36.693 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: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -497.868325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.868325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.335353 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -138.128 Base-Backbone interact. energy: -1.121 local terms energy: -130.599840 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 4.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -463.829486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.829486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.679423 (E_RNA) where: Base-Base interactions energy: -345.287 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.060 local terms energy: -123.333050 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -470.397096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.397096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.644535 (E_RNA) where: Base-Base interactions energy: -352.877 where: short stacking energy: -126.662 Base-Backbone interact. energy: 0.528 local terms energy: -120.438742 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -617.008560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.008560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.354163 (E_RNA) where: Base-Base interactions energy: -447.931 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.241 local terms energy: -169.183073 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.452519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.452519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.793771 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.000 local terms energy: -166.885375 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -51.500 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -600.193644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.313202 (E_RNA) where: Base-Base interactions energy: -443.134 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.164 local terms energy: -157.015198 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.609 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: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -594.227586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.227586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421365 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.002 local terms energy: -162.721871 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -50.275 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -542.932594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.932594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455636 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -148.245 Base-Backbone interact. energy: 1.063 local terms energy: -138.089160 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -41.054 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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -568.799726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.247382 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.008 local terms energy: -150.752956 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -520.222603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.222603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.824437 (E_RNA) where: Base-Base interactions energy: -392.459 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.462 local terms energy: -128.170159 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -467.344129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.344129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.562635 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -122.890 Base-Backbone interact. energy: 2.050 local terms energy: -117.630645 where: bonds (distance) C4'-P energy: -11.396 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -492.530233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.530233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.429927 (E_RNA) where: Base-Base interactions energy: -370.243 where: short stacking energy: -138.407 Base-Backbone interact. energy: 0.083 local terms energy: -127.269193 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 4.900 (S_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: 220 Temperature: 1.350000 Total energy: -442.305654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.305654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.914124 (E_RNA) where: Base-Base interactions energy: -326.873 where: short stacking energy: -121.054 Base-Backbone interact. energy: -0.583 local terms energy: -121.458584 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 6.608 (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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -612.740200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.740200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.125454 (E_RNA) where: Base-Base interactions energy: -444.827 where: short stacking energy: -172.912 Base-Backbone interact. energy: -0.002 local terms energy: -168.296067 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -600.893547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.298354 (E_RNA) where: Base-Base interactions energy: -433.460 where: short stacking energy: -166.720 Base-Backbone interact. energy: -0.000 local terms energy: -167.838033 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.007 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: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -590.528824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.528824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.773397 (E_RNA) where: Base-Base interactions energy: -431.103 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.042 local terms energy: -159.628310 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -577.662332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.662332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314841 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.004 local terms energy: -158.848048 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -540.140907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.140907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.660070 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -148.847 Base-Backbone interact. energy: 2.047 local terms energy: -148.983485 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -534.419760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.419760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046728 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -146.478 Base-Backbone interact. energy: 0.780 local terms energy: -137.820678 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -562.800246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.800246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.012046 (E_RNA) where: Base-Base interactions energy: -422.657 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.001 local terms energy: -140.353927 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -486.915003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.915003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.473836 (E_RNA) where: Base-Base interactions energy: -361.213 where: short stacking energy: -132.520 Base-Backbone interact. energy: 4.929 local terms energy: -131.189961 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -455.857711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.857711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.254205 (E_RNA) where: Base-Base interactions energy: -327.579 where: short stacking energy: -124.147 Base-Backbone interact. energy: 0.010 local terms energy: -132.685444 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -429.268890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.268890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.170535 (E_RNA) where: Base-Base interactions energy: -316.070 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.064 local terms energy: -118.036237 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 4.902 (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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -614.147347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.147347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.174535 (E_RNA) where: Base-Base interactions energy: -450.728 where: short stacking energy: -176.034 Base-Backbone interact. energy: -0.242 local terms energy: -163.205090 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -603.405723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.405723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.900184 (E_RNA) where: Base-Base interactions energy: -446.725 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.008 local terms energy: -157.167055 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -589.507078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.026621 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.004 local terms energy: -164.871578 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -587.887862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.072629 (E_RNA) where: Base-Base interactions energy: -439.298 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.010 local terms energy: -148.764981 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.914 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -543.469699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.469699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.599057 (E_RNA) where: Base-Base interactions energy: -395.052 where: short stacking energy: -146.273 Base-Backbone interact. energy: 2.783 local terms energy: -151.603375 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 0.129 (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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -546.831720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143041 (E_RNA) where: Base-Base interactions energy: -406.967 where: short stacking energy: -150.783 Base-Backbone interact. energy: 0.951 local terms energy: -141.126907 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -558.406661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.668808 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -156.428 Base-Backbone interact. energy: -0.000 local terms energy: -146.414351 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -46.528 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: 222 Temperature: 1.250000 Total energy: -515.343207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.343207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150514 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -137.824 Base-Backbone interact. energy: 0.301 local terms energy: -143.402346 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -452.399628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.399628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.787781 (E_RNA) where: Base-Base interactions energy: -330.172 where: short stacking energy: -124.266 Base-Backbone interact. energy: -0.366 local terms energy: -130.249418 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 8.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -425.507800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.507800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.868850 (E_RNA) where: Base-Base interactions energy: -319.250 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.390 local terms energy: -115.536542 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -23.370 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 9.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -596.239998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.239998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.311972 (E_RNA) where: Base-Base interactions energy: -444.607 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.003 local terms energy: -151.701682 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -599.714891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.068179 (E_RNA) where: Base-Base interactions energy: -436.608 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.005 local terms energy: -163.455152 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -49.055 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: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -591.937512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.578264 (E_RNA) where: Base-Base interactions energy: -434.016 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.633 local terms energy: -157.929015 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -589.913426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.913426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.960226 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.003 local terms energy: -160.873551 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -543.671037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.671037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.168649 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -147.785 Base-Backbone interact. energy: 1.265 local terms energy: -149.662942 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -41.038 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -574.052859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.052859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.434570 (E_RNA) where: Base-Base interactions energy: -420.744 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.042 local terms energy: -153.647674 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -532.139748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.611281 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -136.739 Base-Backbone interact. energy: 1.930 local terms energy: -148.750791 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -508.850645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.850645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.403306 (E_RNA) where: Base-Base interactions energy: -378.962 where: short stacking energy: -134.537 Base-Backbone interact. energy: 0.951 local terms energy: -131.938856 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -432.681653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.681653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.822934 (E_RNA) where: Base-Base interactions energy: -333.130 where: short stacking energy: -117.494 Base-Backbone interact. energy: 0.258 local terms energy: -106.950713 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -420.296663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.296663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.211709 (E_RNA) where: Base-Base interactions energy: -319.771 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.170 local terms energy: -105.863449 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -608.865562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.865562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.064548 (E_RNA) where: Base-Base interactions energy: -445.472 where: short stacking energy: -172.188 Base-Backbone interact. energy: -0.003 local terms energy: -163.589060 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -600.393672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.393672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.539103 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.002 local terms energy: -163.957544 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -586.902277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.902277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.321478 (E_RNA) where: Base-Base interactions energy: -430.654 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.002 local terms energy: -156.665251 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.524 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: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -588.482359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.728489 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -168.434 Base-Backbone interact. energy: -0.000 local terms energy: -158.645174 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.460 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: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -589.146836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.146836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692563 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.001 local terms energy: -158.015522 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -545.886717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.886717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136429 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -154.716 Base-Backbone interact. energy: -1.375 local terms energy: -135.835451 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -40.422 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -537.754350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.754350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.322032 (E_RNA) where: Base-Base interactions energy: -390.345 where: short stacking energy: -143.589 Base-Backbone interact. energy: -1.314 local terms energy: -146.663840 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -39.040 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: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -504.537473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.191272 (E_RNA) where: Base-Base interactions energy: -377.621 where: short stacking energy: -141.259 Base-Backbone interact. energy: 0.859 local terms energy: -130.554906 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -449.164650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.164650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.352900 (E_RNA) where: Base-Base interactions energy: -332.980 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.084 local terms energy: -122.289115 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -30.500 Dist. restrs. and SS energy: 6.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -444.249937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.249937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.534972 (E_RNA) where: Base-Base interactions energy: -334.242 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.698 local terms energy: -114.595281 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -610.139797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.139797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.309810 (E_RNA) where: Base-Base interactions energy: -449.155 where: short stacking energy: -175.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.153341 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -51.751 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: 4 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -597.271644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.271644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.634480 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.000 local terms energy: -165.881977 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -590.812957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.812957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.127179 (E_RNA) where: Base-Base interactions energy: -427.691 where: short stacking energy: -166.249 Base-Backbone interact. energy: -0.001 local terms energy: -163.435212 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -47.386 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -589.062308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.396865 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.002 local terms energy: -162.653629 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -579.014980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.014980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.397609 (E_RNA) where: Base-Base interactions energy: -428.730 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.003 local terms energy: -150.664597 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -48.552 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: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -541.871396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.871396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.507626 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -145.706 Base-Backbone interact. energy: 0.333 local terms energy: -143.544196 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -42.277 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: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -526.299038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.299038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.330404 (E_RNA) where: Base-Base interactions energy: -388.387 where: short stacking energy: -144.928 Base-Backbone interact. energy: -1.100 local terms energy: -138.843526 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -521.739929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.739929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.462490 (E_RNA) where: Base-Base interactions energy: -383.946 where: short stacking energy: -145.263 Base-Backbone interact. energy: 1.010 local terms energy: -139.527056 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -444.900518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.900518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.429448 (E_RNA) where: Base-Base interactions energy: -333.224 where: short stacking energy: -122.546 Base-Backbone interact. energy: -1.343 local terms energy: -117.472741 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -458.036692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.036692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.742265 (E_RNA) where: Base-Base interactions energy: -344.798 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.636 local terms energy: -116.307679 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -599.586802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.586802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.639109 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -168.324 Base-Backbone interact. energy: -0.000 local terms energy: -161.986212 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.337157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.337157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.613911 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.043 local terms energy: -167.721095 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -593.734922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.012091 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.001 local terms energy: -159.490543 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -593.757943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.757943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.071767 (E_RNA) where: Base-Base interactions energy: -432.828 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.243322 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -50.653 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: 226 Temperature: 1.100000 Total energy: -582.630507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775420 (E_RNA) where: Base-Base interactions energy: -425.289 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.176 local terms energy: -157.311099 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.670 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: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -538.024844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.024844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436733 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -152.209 Base-Backbone interact. energy: -1.198 local terms energy: -129.175333 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -42.293 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: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -522.038905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.038905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257700 (E_RNA) where: Base-Base interactions energy: -393.644 where: short stacking energy: -135.413 Base-Backbone interact. energy: 1.098 local terms energy: -129.711148 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -13.014 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -41.231 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: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -517.770424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.013965 (E_RNA) where: Base-Base interactions energy: -376.299 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.984 local terms energy: -143.730945 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -42.531 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -457.118448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.118448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.541792 (E_RNA) where: Base-Base interactions energy: -340.933 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.437 local terms energy: -124.171932 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 8.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -416.456643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.456643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.052025 (E_RNA) where: Base-Base interactions energy: -315.683 where: short stacking energy: -117.349 Base-Backbone interact. energy: 3.496 local terms energy: -113.848331 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 6.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.983 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -599.926591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.926591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035727 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.215 local terms energy: -158.366567 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.765 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: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -593.107245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.368112 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.002 local terms energy: -163.127803 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -598.010447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.010447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274760 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.009 local terms energy: -166.094936 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -588.478250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.478250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.654923 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.289 local terms energy: -162.916979 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.381 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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -580.996359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.996359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.158827 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -163.813 Base-Backbone interact. energy: 1.163 local terms energy: -151.362645 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -47.626 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: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -548.222981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.222981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.019288 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -149.618 Base-Backbone interact. energy: 5.014 local terms energy: -148.385074 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -41.671 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: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -519.801391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.801391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921958 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -134.864 Base-Backbone interact. energy: -0.934 local terms energy: -141.126888 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -523.312077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.312077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698472 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.386 local terms energy: -139.661340 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -439.930469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.930469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.191753 (E_RNA) where: Base-Base interactions energy: -317.712 where: short stacking energy: -117.697 Base-Backbone interact. energy: 0.141 local terms energy: -136.620899 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 14.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -435.461973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.461973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.879460 (E_RNA) where: Base-Base interactions energy: -319.379 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.573 local terms energy: -122.885593 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -28.200 Dist. restrs. and SS energy: 6.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.260400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.540204 (E_RNA) where: Base-Base interactions energy: -443.430 where: short stacking energy: -172.392 Base-Backbone interact. energy: -0.126 local terms energy: -161.984484 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -599.571945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.571945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.826151 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.126 local terms energy: -166.008651 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -28.030 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -593.934761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.017722 (E_RNA) where: Base-Base interactions energy: -431.385 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.218 local terms energy: -163.113423 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -595.612399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.612399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854795 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.001 local terms energy: -164.230195 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -52.703 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -573.258831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.258831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527439 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.002 local terms energy: -146.678018 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -47.599 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: 7 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -544.258539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.258539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916189 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -152.853 Base-Backbone interact. energy: 1.316 local terms energy: -142.085550 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -42.399 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: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -534.413241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.413241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.028987 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -144.506 Base-Backbone interact. energy: 2.473 local terms energy: -140.049197 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -38.878 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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -515.318561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.318561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971885 (E_RNA) where: Base-Base interactions energy: -388.263 where: short stacking energy: -139.821 Base-Backbone interact. energy: -1.137 local terms energy: -126.571638 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -41.251 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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -436.241823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.241823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.815654 (E_RNA) where: Base-Base interactions energy: -325.409 where: short stacking energy: -119.428 Base-Backbone interact. energy: -0.030 local terms energy: -118.697739 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -428.806798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.806798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.425630 (E_RNA) where: Base-Base interactions energy: -324.485 where: short stacking energy: -115.860 Base-Backbone interact. energy: 2.136 local terms energy: -115.075802 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 8.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -616.925279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.925279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.973098 (E_RNA) where: Base-Base interactions energy: -451.891 where: short stacking energy: -175.290 Base-Backbone interact. energy: -0.001 local terms energy: -165.080924 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -595.305630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.305630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.627085 (E_RNA) where: Base-Base interactions energy: -435.491 where: short stacking energy: -173.475 Base-Backbone interact. energy: -0.122 local terms energy: -160.431208 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.321 (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: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -597.363646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.363646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.453926 (E_RNA) where: Base-Base interactions energy: -433.811 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.014 local terms energy: -163.628155 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -51.417 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: 229 Temperature: 1.050000 Total energy: -576.345612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.345612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.541368 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.361 local terms energy: -153.031775 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -585.019997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.727138 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -166.384 Base-Backbone interact. energy: -0.003 local terms energy: -152.665231 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -523.488690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.488690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.231393 (E_RNA) where: Base-Base interactions energy: -395.781 where: short stacking energy: -144.234 Base-Backbone interact. energy: 2.005 local terms energy: -132.041433 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -532.062332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.062332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.779291 (E_RNA) where: Base-Base interactions energy: -400.560 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.510 local terms energy: -131.709295 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -41.766 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -518.718360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.718360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796699 (E_RNA) where: Base-Base interactions energy: -387.623 where: short stacking energy: -149.048 Base-Backbone interact. energy: -1.348 local terms energy: -130.824942 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -427.099324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.099324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.139835 (E_RNA) where: Base-Base interactions energy: -313.069 where: short stacking energy: -124.480 Base-Backbone interact. energy: 1.013 local terms energy: -121.084129 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 6.041 (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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -477.212643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.212643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.134458 (E_RNA) where: Base-Base interactions energy: -345.544 where: short stacking energy: -126.349 Base-Backbone interact. energy: 0.894 local terms energy: -134.484190 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -34.349 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -601.204107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.436018 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.001 local terms energy: -168.534078 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -599.603404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.603404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.994977 (E_RNA) where: Base-Base interactions energy: -442.752 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.001 local terms energy: -157.578976 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -591.554244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.554244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.909157 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -165.254 Base-Backbone interact. energy: 1.138 local terms energy: -161.963441 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -51.578 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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -586.004630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174002 (E_RNA) where: Base-Base interactions energy: -425.864 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.001 local terms energy: -160.309346 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -578.331235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734933 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.042 local terms energy: -147.701009 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.448 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: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -513.838394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.838394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.856726 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.929 local terms energy: -127.844189 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -41.845 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -535.784092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.784092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.367321 (E_RNA) where: Base-Base interactions energy: -407.837 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.903 local terms energy: -127.627918 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -39.417 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: 230 Temperature: 1.250000 Total energy: -514.126618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.126618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597506 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.375 local terms energy: -132.399056 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -512.310591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.310591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.385461 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -142.801 Base-Backbone interact. energy: -0.172 local terms energy: -132.303703 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -434.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.638751 (E_RNA) where: Base-Base interactions energy: -322.516 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.003 local terms energy: -115.120073 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -603.966505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.966505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.061767 (E_RNA) where: Base-Base interactions energy: -436.212 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.003 local terms energy: -167.846802 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -602.106674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.106674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.553269 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.003 local terms energy: -165.271681 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -52.761 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -584.888208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089443 (E_RNA) where: Base-Base interactions energy: -433.194 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.027 local terms energy: -151.868493 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -588.088274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504375 (E_RNA) where: Base-Base interactions energy: -430.191 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.002 local terms energy: -158.311564 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -576.970458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.970458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.137953 (E_RNA) where: Base-Base interactions energy: -421.519 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.002 local terms energy: -155.617245 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -535.252332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.252332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.191857 (E_RNA) where: Base-Base interactions energy: -389.125 where: short stacking energy: -143.461 Base-Backbone interact. energy: -1.574 local terms energy: -145.492946 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -519.870779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.870779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.529911 (E_RNA) where: Base-Base interactions energy: -391.208 where: short stacking energy: -144.404 Base-Backbone interact. energy: 0.937 local terms energy: -130.258367 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -529.705373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.705373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.312108 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.129 local terms energy: -140.232872 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -46.429 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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -498.350304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.350304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061896 (E_RNA) where: Base-Base interactions energy: -369.107 where: short stacking energy: -143.076 Base-Backbone interact. energy: 1.655 local terms energy: -132.609059 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -431.713692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.713692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.146481 (E_RNA) where: Base-Base interactions energy: -324.586 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.512 local terms energy: -112.049184 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -601.224753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711615 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.126 local terms energy: -161.362278 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -603.187997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.187997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601207 (E_RNA) where: Base-Base interactions energy: -440.010 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.156 local terms energy: -163.434932 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -51.878 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: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -592.288186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.288186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455681 (E_RNA) where: Base-Base interactions energy: -425.688 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.001 local terms energy: -166.766555 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -587.155814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.633930 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.003 local terms energy: -151.374589 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.444 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -574.660335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.660335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.896148 (E_RNA) where: Base-Base interactions energy: -422.401 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.165 local terms energy: -152.330715 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -535.996957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071132 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -141.694 Base-Backbone interact. energy: 2.532 local terms energy: -144.914923 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -544.426755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.426755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756986 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -153.785 Base-Backbone interact. energy: 0.783 local terms energy: -148.347403 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -43.102 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -516.729508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.729508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.575360 (E_RNA) where: Base-Base interactions energy: -394.700 where: short stacking energy: -138.547 Base-Backbone interact. energy: 1.413 local terms energy: -125.750855 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -511.047169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.047169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649524 (E_RNA) where: Base-Base interactions energy: -384.983 where: short stacking energy: -137.245 Base-Backbone interact. energy: 1.190 local terms energy: -127.856943 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -427.181983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.900753 (E_RNA) where: Base-Base interactions energy: -316.055 where: short stacking energy: -109.640 Base-Backbone interact. energy: 0.795 local terms energy: -117.641347 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -604.646564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770199 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.002 local terms energy: -163.237169 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -598.531733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.531733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941617 (E_RNA) where: Base-Base interactions energy: -435.106 where: short stacking energy: -166.854 Base-Backbone interact. energy: -0.046 local terms energy: -164.340357 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -609.552148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.552148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.110593 (E_RNA) where: Base-Base interactions energy: -441.214 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.041 local terms energy: -168.855929 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -52.027 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: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -593.617444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.776445 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.123 local terms energy: -160.916706 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -579.536129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.933557 (E_RNA) where: Base-Base interactions energy: -428.113 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.004 local terms energy: -151.816919 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -537.565545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.565545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.267665 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.078 local terms energy: -140.375612 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -532.733674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.733674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282387 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -140.128 Base-Backbone interact. energy: -1.096 local terms energy: -146.727468 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -41.244 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -498.161063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.161063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.168539 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -133.755 Base-Backbone interact. energy: 2.987 local terms energy: -140.484235 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -513.679103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.679103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.002963 (E_RNA) where: Base-Base interactions energy: -384.227 where: short stacking energy: -141.302 Base-Backbone interact. energy: 1.624 local terms energy: -131.400213 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -429.464031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.464031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.445275 (E_RNA) where: Base-Base interactions energy: -321.181 where: short stacking energy: -107.545 Base-Backbone interact. energy: 0.676 local terms energy: -112.939916 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 3.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -605.028378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.028378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.417875 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -171.628 Base-Backbone interact. energy: -0.042 local terms energy: -161.505143 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.489 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: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -599.714678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.830674 (E_RNA) where: Base-Base interactions energy: -438.235 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.280 local terms energy: -161.315941 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -48.396 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: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -593.315033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803046 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -167.797 Base-Backbone interact. energy: -0.314 local terms energy: -158.207855 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -588.565770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.565770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946472 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.413 local terms energy: -160.208389 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.646 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: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -575.231643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.231643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.528425 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.582 local terms energy: -159.811185 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -49.367 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: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -538.495113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597348 (E_RNA) where: Base-Base interactions energy: -396.858 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.145 local terms energy: -146.655752 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -522.181628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.181628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.927135 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -145.835 Base-Backbone interact. energy: 2.717 local terms energy: -139.086178 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -499.274538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.274538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634185 (E_RNA) where: Base-Base interactions energy: -371.369 where: short stacking energy: -127.772 Base-Backbone interact. energy: -0.445 local terms energy: -129.820475 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -496.687927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.687927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.466293 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.186 local terms energy: -136.336710 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -419.336885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.336885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.423170 (E_RNA) where: Base-Base interactions energy: -295.840 where: short stacking energy: -114.639 Base-Backbone interact. energy: -0.465 local terms energy: -132.118630 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -607.329731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.329731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.497950 (E_RNA) where: Base-Base interactions energy: -443.030 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.003 local terms energy: -164.465509 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -49.247 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -606.164264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.164264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.288046 (E_RNA) where: Base-Base interactions energy: -442.095 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.001 local terms energy: -164.191522 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -590.788799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.788799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.096848 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.000 local terms energy: -155.769488 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.575 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: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -583.855741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971056 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.365809 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -586.848121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.848121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.400816 (E_RNA) where: Base-Base interactions energy: -425.929 where: short stacking energy: -161.600 Base-Backbone interact. energy: -0.122 local terms energy: -161.349677 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -554.469214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.469214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021627 (E_RNA) where: Base-Base interactions energy: -407.519 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.477 local terms energy: -147.025237 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -521.175991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.175991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.640051 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -137.646 Base-Backbone interact. energy: -0.181 local terms energy: -137.586279 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -504.832558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.832558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.523764 (E_RNA) where: Base-Base interactions energy: -380.252 where: short stacking energy: -136.643 Base-Backbone interact. energy: -0.651 local terms energy: -125.621618 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -499.626749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.626749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.231032 (E_RNA) where: Base-Base interactions energy: -377.964 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.553 local terms energy: -121.714463 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -418.142561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.142561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.985819 (E_RNA) where: Base-Base interactions energy: -320.645 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.236 local terms energy: -112.105346 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 14.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -611.600678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.600678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.609592 (E_RNA) where: Base-Base interactions energy: -448.360 where: short stacking energy: -173.735 Base-Backbone interact. energy: -0.288 local terms energy: -162.960877 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.355 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -598.748404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.748404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222228 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.004 local terms energy: -165.152303 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -598.480384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.480384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679385 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.242 local terms energy: -158.875824 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -591.489347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.886359 (E_RNA) where: Base-Base interactions energy: -427.465 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.002 local terms energy: -164.419348 where: bonds (distance) C4'-P energy: -26.017 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -49.959 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: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -549.582291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125958 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.301 local terms energy: -149.328552 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -570.908251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.908251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.157974 (E_RNA) where: Base-Base interactions energy: -419.541 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.000 local terms energy: -151.616214 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -49.814 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: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -516.715491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.715491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157228 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -142.741 Base-Backbone interact. energy: -0.645 local terms energy: -134.821399 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -38.265 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: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -518.084529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.084529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.736044 (E_RNA) where: Base-Base interactions energy: -390.063 where: short stacking energy: -145.303 Base-Backbone interact. energy: 7.782 local terms energy: -136.454611 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -428.140090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.140090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.228983 (E_RNA) where: Base-Base interactions energy: -302.139 where: short stacking energy: -103.473 Base-Backbone interact. energy: -0.207 local terms energy: -131.883473 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -484.821405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.821405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.959639 (E_RNA) where: Base-Base interactions energy: -361.376 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.562 local terms energy: -126.021778 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 3.138 (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: 237 Temperature: 0.900000 Total energy: -614.147956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.147956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.502738 (E_RNA) where: Base-Base interactions energy: -444.609 where: short stacking energy: -172.521 Base-Backbone interact. energy: -0.000 local terms energy: -169.893433 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -589.135259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.135259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292956 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -167.300 Base-Backbone interact. energy: -0.002 local terms energy: -157.402263 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -45.573 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -594.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.457757 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.046 local terms energy: -158.028052 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -564.197096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.197096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182486 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.324 local terms energy: -148.181556 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -575.900096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.900096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295264 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.044 local terms energy: -156.097422 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -521.822726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.822726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.224693 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -135.421 Base-Backbone interact. energy: -1.461 local terms energy: -142.692946 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -578.948254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.948254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027480 (E_RNA) where: Base-Base interactions energy: -429.843 where: short stacking energy: -165.419 Base-Backbone interact. energy: -0.006 local terms energy: -149.178544 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -520.017382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.017382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.285404 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -139.684 Base-Backbone interact. energy: 0.599 local terms energy: -131.497874 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -39.477 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -425.700985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.700985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.763187 (E_RNA) where: Base-Base interactions energy: -322.727 where: short stacking energy: -118.578 Base-Backbone interact. energy: 1.102 local terms energy: -108.138139 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -31.241 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -488.788487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.788487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.837110 (E_RNA) where: Base-Base interactions energy: -366.385 where: short stacking energy: -134.649 Base-Backbone interact. energy: 3.744 local terms energy: -129.195610 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -613.339214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.339214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.381474 (E_RNA) where: Base-Base interactions energy: -443.248 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.001 local terms energy: -170.132343 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -604.120323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.120323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.304956 (E_RNA) where: Base-Base interactions energy: -437.923 where: short stacking energy: -173.575 Base-Backbone interact. energy: -0.005 local terms energy: -166.376366 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -49.899 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: 238 Temperature: 1.000000 Total energy: -593.191296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.191296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.482178 (E_RNA) where: Base-Base interactions energy: -428.398 where: short stacking energy: -161.634 Base-Backbone interact. energy: -0.004 local terms energy: -165.671783 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -52.767 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -573.316001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.316001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.577136 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.528 local terms energy: -157.590753 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -575.353679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.353679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.690610 (E_RNA) where: Base-Base interactions energy: -420.123 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.003 local terms energy: -157.272720 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -540.197357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.197357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.668450 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -144.920 Base-Backbone interact. energy: 1.961 local terms energy: -141.216060 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -38.814 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: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -575.728854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108059 (E_RNA) where: Base-Base interactions energy: -422.694 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.026 local terms energy: -153.388425 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -50.954 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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -523.701892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.701892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.809096 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -140.166 Base-Backbone interact. energy: -0.444 local terms energy: -133.408633 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -38.825 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -503.077740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.077740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.356326 (E_RNA) where: Base-Base interactions energy: -389.666 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.322 local terms energy: -113.368639 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -417.847082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.847082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.571363 (E_RNA) where: Base-Base interactions energy: -313.495 where: short stacking energy: -109.549 Base-Backbone interact. energy: 0.304 local terms energy: -107.380078 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -33.227 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: 1, replica: 10 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -614.473060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.473060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.670985 (E_RNA) where: Base-Base interactions energy: -444.769 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.002 local terms energy: -169.900541 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -599.613209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.613209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.003142 (E_RNA) where: Base-Base interactions energy: -442.234 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.001 local terms energy: -157.767977 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -603.195124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302601 (E_RNA) where: Base-Base interactions energy: -430.687 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.003 local terms energy: -173.101923 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -53.342 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -587.045610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.045610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366387 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.045 local terms energy: -156.808505 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -51.790 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -562.448059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.783842 (E_RNA) where: Base-Base interactions energy: -414.895 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.333 local terms energy: -147.555944 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -44.383 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -570.319154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.319154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514724 (E_RNA) where: Base-Base interactions energy: -422.052 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.003 local terms energy: -148.460311 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -523.982764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.982764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.906152 (E_RNA) where: Base-Base interactions energy: -383.035 where: short stacking energy: -137.253 Base-Backbone interact. energy: 0.964 local terms energy: -142.834473 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -37.972 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: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -509.546324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.546324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.164335 (E_RNA) where: Base-Base interactions energy: -372.694 where: short stacking energy: -138.704 Base-Backbone interact. energy: -0.855 local terms energy: -136.615352 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -492.027272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.027272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.464357 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.229 local terms energy: -122.101780 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -437.307432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.307432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.099415 (E_RNA) where: Base-Base interactions energy: -338.352 where: short stacking energy: -111.549 Base-Backbone interact. energy: 1.363 local terms energy: -108.337619 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -605.828462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051000 (E_RNA) where: Base-Base interactions energy: -442.051 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.006 local terms energy: -163.994083 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -606.279018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.279018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.518650 (E_RNA) where: Base-Base interactions energy: -440.272 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.000 local terms energy: -166.245945 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.331 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -590.286372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.286372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553803 (E_RNA) where: Base-Base interactions energy: -436.750 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.001 local terms energy: -154.049618 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -587.456209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725526 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.043 local terms energy: -156.818650 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -574.037073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.037073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402887 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.588 local terms energy: -148.063168 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -559.426899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729569 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.494 local terms energy: -150.219392 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -45.027 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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -526.747052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.747052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463615 (E_RNA) where: Base-Base interactions energy: -385.129 where: short stacking energy: -143.939 Base-Backbone interact. energy: 0.080 local terms energy: -142.414316 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -38.289 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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -518.209080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.195773 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -149.275 Base-Backbone interact. energy: -0.362 local terms energy: -131.556248 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -491.398884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.398884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.454187 (E_RNA) where: Base-Base interactions energy: -375.199 where: short stacking energy: -138.823 Base-Backbone interact. energy: -0.395 local terms energy: -119.860623 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 4.055 (S_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: 240 Temperature: 1.350000 Total energy: -402.036359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.036359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.046481 (E_RNA) where: Base-Base interactions energy: -292.170 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.303 local terms energy: -118.573100 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -603.371945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.371945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.586515 (E_RNA) where: Base-Base interactions energy: -440.963 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.246 local terms energy: -162.377279 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -50.522 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: 241 Temperature: 0.950000 Total energy: -585.088330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.088330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315621 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.002 local terms energy: -144.922865 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -601.398000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.523175 (E_RNA) where: Base-Base interactions energy: -440.913 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.002 local terms energy: -160.607897 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -574.342369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.342369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.555094 (E_RNA) where: Base-Base interactions energy: -430.358 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.001 local terms energy: -144.699373 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -581.045256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.045256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.211143 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -163.581738 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -51.504 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -559.450595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.007934 (E_RNA) where: Base-Base interactions energy: -402.193 where: short stacking energy: -156.721 Base-Backbone interact. energy: 2.432 local terms energy: -160.246800 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -34.630 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -45.330 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: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -539.177205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.177205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.841238 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -144.899 Base-Backbone interact. energy: 0.053 local terms energy: -141.765851 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -509.821864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.821864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.289599 (E_RNA) where: Base-Base interactions energy: -389.719 where: short stacking energy: -145.058 Base-Backbone interact. energy: 3.819 local terms energy: -124.389621 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -39.501 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -477.754586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.754586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.237091 (E_RNA) where: Base-Base interactions energy: -356.092 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.761 local terms energy: -122.539471 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -397.336218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.336218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.516392 (E_RNA) where: Base-Base interactions energy: -292.750 where: short stacking energy: -102.101 Base-Backbone interact. energy: -0.613 local terms energy: -110.153824 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 6.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -603.547109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.547109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939712 (E_RNA) where: Base-Base interactions energy: -439.171 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.043 local terms energy: -164.726080 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -585.503473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.503473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.591365 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -170.312 Base-Backbone interact. energy: -0.002 local terms energy: -153.966441 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -597.604821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.905079 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -171.249 Base-Backbone interact. energy: -0.003 local terms energy: -158.501774 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -588.668750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.668750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157143 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -165.002 Base-Backbone interact. energy: -0.001 local terms energy: -155.278619 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -562.126499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.126499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559265 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.425 local terms energy: -152.329091 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -45.468 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: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -571.296310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.296310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.081324 (E_RNA) where: Base-Base interactions energy: -413.453 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.003 local terms energy: -158.625992 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -527.924170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.924170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.472892 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.405 local terms energy: -131.321963 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -523.276802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.276802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.775293 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -148.957 Base-Backbone interact. energy: -0.681 local terms energy: -128.407936 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -496.948924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.948924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.183008 (E_RNA) where: Base-Base interactions energy: -364.933 where: short stacking energy: -134.198 Base-Backbone interact. energy: -1.227 local terms energy: -131.022251 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -384.654509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.984545 (E_RNA) where: Base-Base interactions energy: -293.266 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.287 local terms energy: -98.027216 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -23.428 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -604.307134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.557818 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -175.605 Base-Backbone interact. energy: -0.001 local terms energy: -162.673023 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -50.366 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: 243 Temperature: 0.950000 Total energy: -602.265712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588678 (E_RNA) where: Base-Base interactions energy: -438.238 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.002 local terms energy: -164.349395 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -591.306079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.306079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.530132 (E_RNA) where: Base-Base interactions energy: -433.065 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.010 local terms energy: -158.721427 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -567.796532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.796532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.389385 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.397 local terms energy: -150.101723 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -45.462 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -587.546843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.851088 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -169.512 Base-Backbone interact. energy: -0.002 local terms energy: -157.435930 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.128 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -573.615903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.020527 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.003 local terms energy: -148.023963 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -49.238 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -536.295462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.454780 (E_RNA) where: Base-Base interactions energy: -405.105 where: short stacking energy: -144.460 Base-Backbone interact. energy: 0.733 local terms energy: -132.082786 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -510.476037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.583227 (E_RNA) where: Base-Base interactions energy: -383.607 where: short stacking energy: -145.460 Base-Backbone interact. energy: 2.071 local terms energy: -130.047926 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.112 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -503.029978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.029978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.033208 (E_RNA) where: Base-Base interactions energy: -373.395 where: short stacking energy: -143.968 Base-Backbone interact. energy: 5.621 local terms energy: -136.259480 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -378.832384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.832384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.349956 (E_RNA) where: Base-Base interactions energy: -280.330 where: short stacking energy: -99.614 Base-Backbone interact. energy: 4.280 local terms energy: -112.300890 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -26.718 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -606.794102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.794102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.149620 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -173.895 Base-Backbone interact. energy: -0.001 local terms energy: -172.340099 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -51.545 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: 244 Temperature: 0.950000 Total energy: -600.938150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.257904 (E_RNA) where: Base-Base interactions energy: -435.003 where: short stacking energy: -167.773 Base-Backbone interact. energy: -0.000 local terms energy: -166.254207 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -594.926477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.978132 (E_RNA) where: Base-Base interactions energy: -441.903 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.002 local terms energy: -154.027535 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -566.129877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.524417 (E_RNA) where: Base-Base interactions energy: -419.579 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.294 local terms energy: -146.651007 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -586.308743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.891710 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -172.179 Base-Backbone interact. energy: -0.212 local terms energy: -152.064576 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -573.718276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.718276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592171 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -165.644 Base-Backbone interact. energy: -0.005 local terms energy: -149.063180 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -519.841133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.841133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.415383 (E_RNA) where: Base-Base interactions energy: -386.783 where: short stacking energy: -136.060 Base-Backbone interact. energy: -0.903 local terms energy: -132.729247 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -509.647303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.647303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.246896 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.575 local terms energy: -127.165457 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -491.676349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.676349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873106 (E_RNA) where: Base-Base interactions energy: -367.281 where: short stacking energy: -133.405 Base-Backbone interact. energy: 0.410 local terms energy: -128.001761 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -383.829485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.829485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.580787 (E_RNA) where: Base-Base interactions energy: -280.862 where: short stacking energy: -102.009 Base-Backbone interact. energy: 0.780 local terms energy: -114.959930 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.193663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.193663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.237430 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -173.940 Base-Backbone interact. energy: -0.001 local terms energy: -159.368937 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -604.203803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.203803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391932 (E_RNA) where: Base-Base interactions energy: -437.132 where: short stacking energy: -169.851 Base-Backbone interact. energy: -0.003 local terms energy: -167.256518 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -52.877 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -583.883239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.883239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.461766 (E_RNA) where: Base-Base interactions energy: -430.415 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.020 local terms energy: -154.628946 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -584.696579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.696579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039149 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.001 local terms energy: -158.609577 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -550.095997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.095997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.594195 (E_RNA) where: Base-Base interactions energy: -398.640 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.577 local terms energy: -151.378063 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -42.833 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: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -577.270343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.270343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.491690 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -169.179 Base-Backbone interact. energy: -0.054 local terms energy: -147.842205 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -519.376399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.376399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.203083 (E_RNA) where: Base-Base interactions energy: -387.918 where: short stacking energy: -153.856 Base-Backbone interact. energy: -2.420 local terms energy: -130.865589 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -509.252101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.252101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.115776 (E_RNA) where: Base-Base interactions energy: -382.507 where: short stacking energy: -139.153 Base-Backbone interact. energy: 1.374 local terms energy: -128.982371 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -500.321118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.321118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.190209 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -142.514 Base-Backbone interact. energy: 5.532 local terms energy: -122.741080 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -396.351511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.351511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.899865 (E_RNA) where: Base-Base interactions energy: -295.433 where: short stacking energy: -104.819 Base-Backbone interact. energy: 0.513 local terms energy: -107.426746 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.337808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.337808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.636142 (E_RNA) where: Base-Base interactions energy: -445.292 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.041 local terms energy: -164.303034 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -53.430 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -598.136581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.136581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.337448 (E_RNA) where: Base-Base interactions energy: -439.622 where: short stacking energy: -168.670 Base-Backbone interact. energy: -0.240 local terms energy: -158.475490 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.404 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: 246 Temperature: 1.000000 Total energy: -589.157167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.274237 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.082 local terms energy: -164.093485 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -50.498 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: 246 Temperature: 1.050000 Total energy: -586.114520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.114520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.294607 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.002 local terms energy: -158.407609 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -50.783 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: 246 Temperature: 1.100000 Total energy: -551.942400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.270286 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.555 local terms energy: -141.253430 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -564.866609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.866609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.536097 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.000 local terms energy: -153.678585 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -47.966 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -518.464350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.464350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.028269 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.585 local terms energy: -131.291468 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -500.000104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.000104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.416514 (E_RNA) where: Base-Base interactions energy: -358.760 where: short stacking energy: -130.643 Base-Backbone interact. energy: -0.228 local terms energy: -143.428744 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 2.416 (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: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -511.651620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.978467 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.217 local terms energy: -137.137944 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -39.857 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: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -399.956613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.956613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.069144 (E_RNA) where: Base-Base interactions energy: -286.860 where: short stacking energy: -90.938 Base-Backbone interact. energy: 3.173 local terms energy: -120.381700 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -601.216659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.216659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369154 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.300 local terms energy: -163.342393 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -603.314583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.314583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.618113 (E_RNA) where: Base-Base interactions energy: -438.034 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.004 local terms energy: -165.579827 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -588.921687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994738 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -169.730 Base-Backbone interact. energy: -0.001 local terms energy: -155.084909 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -585.162175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.162175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779664 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.589 local terms energy: -161.364013 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -560.579883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.579883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235695 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -158.904 Base-Backbone interact. energy: -0.288 local terms energy: -140.773546 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -43.108 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -572.299580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.299580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610937 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.284 local terms energy: -153.143022 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -494.705213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.705213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.801933 (E_RNA) where: Base-Base interactions energy: -362.974 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.579 local terms energy: -134.249255 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -514.468729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.468729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.052758 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -141.058 Base-Backbone interact. energy: 3.599 local terms energy: -125.577329 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -39.216 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: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -506.183182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.183182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318289 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -139.218 Base-Backbone interact. energy: 3.576 local terms energy: -134.084320 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -420.466470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.466470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.905885 (E_RNA) where: Base-Base interactions energy: -305.998 where: short stacking energy: -114.654 Base-Backbone interact. energy: 1.552 local terms energy: -119.459375 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -603.620283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.620283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981489 (E_RNA) where: Base-Base interactions energy: -437.775 where: short stacking energy: -169.608 Base-Backbone interact. energy: -0.002 local terms energy: -166.204617 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -596.718685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.718685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.221340 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.001 local terms energy: -158.479565 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -590.595552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.595552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.748906 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.003 local terms energy: -163.257245 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -584.476168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723173 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.002 local terms energy: -160.835051 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -590.557534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.844284 (E_RNA) where: Base-Base interactions energy: -426.283 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.000 local terms energy: -164.560356 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -52.069 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: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -557.668807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.979777 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.364 local terms energy: -147.786234 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -45.053 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -528.206213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.206213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.272415 (E_RNA) where: Base-Base interactions energy: -395.478 where: short stacking energy: -145.322 Base-Backbone interact. energy: -0.145 local terms energy: -134.649032 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -506.162374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.162374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.214913 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -137.110 Base-Backbone interact. energy: -1.536 local terms energy: -133.559781 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -522.831046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.831046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500359 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -140.893 Base-Backbone interact. energy: 1.095 local terms energy: -151.332383 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -38.937 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: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -405.663177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.663177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.909839 (E_RNA) where: Base-Base interactions energy: -304.969 where: short stacking energy: -115.300 Base-Backbone interact. energy: 1.282 local terms energy: -110.223172 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -25.756 Dist. restrs. and SS energy: 8.247 (S_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: 249 Temperature: 0.900000 Total energy: -605.550677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.550677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.740601 (E_RNA) where: Base-Base interactions energy: -439.860 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.006 local terms energy: -165.874711 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -613.328728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.328728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.474503 (E_RNA) where: Base-Base interactions energy: -446.012 where: short stacking energy: -176.403 Base-Backbone interact. energy: -0.003 local terms energy: -167.459027 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -588.271297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.271297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.665104 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.001 local terms energy: -154.932418 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -586.251220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.251220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392594 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.001 local terms energy: -157.846005 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.866 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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -583.154519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.154519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462577 (E_RNA) where: Base-Base interactions energy: -427.770 where: short stacking energy: -162.492 Base-Backbone interact. energy: 0.573 local terms energy: -156.266080 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -547.072812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.072812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.335804 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.186 local terms energy: -131.212694 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -520.289049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.289049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567501 (E_RNA) where: Base-Base interactions energy: -374.168 where: short stacking energy: -141.243 Base-Backbone interact. energy: -0.909 local terms energy: -147.490041 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -518.051738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.051738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.127005 (E_RNA) where: Base-Base interactions energy: -380.947 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.644 local terms energy: -138.535581 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -513.017194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.017194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584072 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -141.523 Base-Backbone interact. energy: -0.750 local terms energy: -135.087462 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -370.491183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.491183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.623890 (E_RNA) where: Base-Base interactions energy: -276.030 where: short stacking energy: -98.729 Base-Backbone interact. energy: 1.191 local terms energy: -109.784524 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 14.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -618.030417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.030417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.246756 (E_RNA) where: Base-Base interactions energy: -447.865 where: short stacking energy: -174.612 Base-Backbone interact. energy: -0.001 local terms energy: -170.381065 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -35.978 flat angles P-C4'-P energy: -28.730 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -597.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.970648 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.006 local terms energy: -164.368073 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -51.761 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: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -598.300341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.532711 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -172.430 Base-Backbone interact. energy: -0.582 local terms energy: -164.583773 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -50.488 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: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -581.464068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.464068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.823073 (E_RNA) where: Base-Base interactions energy: -427.745 where: short stacking energy: -168.272 Base-Backbone interact. energy: 0.823 local terms energy: -154.901088 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -546.411848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.411848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681186 (E_RNA) where: Base-Base interactions energy: -407.179 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.732 local terms energy: -138.769701 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -40.257 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -572.153671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.153671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365371 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.049 local terms energy: -158.647548 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.778 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: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -529.748416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.748416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.968655 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.877 local terms energy: -129.842611 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -41.092 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -505.058036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.058036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085019 (E_RNA) where: Base-Base interactions energy: -375.439 where: short stacking energy: -140.338 Base-Backbone interact. energy: -1.962 local terms energy: -129.683992 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -481.867275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.867275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.724340 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.369 local terms energy: -118.386932 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 3.857 (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: 250 Temperature: 1.350000 Total energy: -375.971950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.971950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.974290 (E_RNA) where: Base-Base interactions energy: -291.514 where: short stacking energy: -110.543 Base-Backbone interact. energy: 3.941 local terms energy: -104.416361 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 15.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -624.568402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.568402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.841450 (E_RNA) where: Base-Base interactions energy: -444.262 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.001 local terms energy: -180.667511 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -603.991734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284600 (E_RNA) where: Base-Base interactions energy: -437.802 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.008 local terms energy: -166.474383 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -588.650960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.739726 (E_RNA) where: Base-Base interactions energy: -432.616 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.020 local terms energy: -156.104372 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -586.565193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.565193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.987548 (E_RNA) where: Base-Base interactions energy: -430.279 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.001 local terms energy: -156.707330 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.713 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: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -556.285108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.285108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.598208 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.394 local terms energy: -143.280181 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -536.372143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.372143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461220 (E_RNA) where: Base-Base interactions energy: -386.672 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.404 local terms energy: -150.928233 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -564.877597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934466 (E_RNA) where: Base-Base interactions energy: -418.056 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.000 local terms energy: -147.878139 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -502.119155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.119155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329476 (E_RNA) where: Base-Base interactions energy: -380.691 where: short stacking energy: -132.739 Base-Backbone interact. energy: 0.117 local terms energy: -122.755374 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -495.809295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.809295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.785702 (E_RNA) where: Base-Base interactions energy: -365.121 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.401 local terms energy: -135.263788 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -356.662420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.662420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.915987 (E_RNA) where: Base-Base interactions energy: -246.589 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.695 local terms energy: -119.660608 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -607.804096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.804096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.149793 (E_RNA) where: Base-Base interactions energy: -435.249 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.001 local terms energy: -172.899809 where: bonds (distance) C4'-P energy: -33.290 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -596.104484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.446689 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.020 local terms energy: -158.145787 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -597.113444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253789 (E_RNA) where: Base-Base interactions energy: -438.929 where: short stacking energy: -173.142 Base-Backbone interact. energy: -0.122 local terms energy: -158.202825 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -584.187081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.573763 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.009 local terms energy: -152.338624 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -557.564701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.564701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690303 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.304 local terms energy: -144.495777 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -514.052597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.052597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.274470 (E_RNA) where: Base-Base interactions energy: -402.736 where: short stacking energy: -144.157 Base-Backbone interact. energy: -2.669 local terms energy: -111.869500 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -6.760 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -512.061068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.061068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.562769 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -140.096 Base-Backbone interact. energy: 2.464 local terms energy: -141.502058 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -547.634318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063517 (E_RNA) where: Base-Base interactions energy: -414.488 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.009 local terms energy: -133.566480 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -47.482 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: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -505.870722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.870722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.745644 (E_RNA) where: Base-Base interactions energy: -377.398 where: short stacking energy: -142.897 Base-Backbone interact. energy: -2.064 local terms energy: -129.283864 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 2.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -378.539365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.539365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.881467 (E_RNA) where: Base-Base interactions energy: -290.385 where: short stacking energy: -103.554 Base-Backbone interact. energy: -0.341 local terms energy: -99.345515 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.190 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -606.740744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.740744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.846383 (E_RNA) where: Base-Base interactions energy: -441.079 where: short stacking energy: -169.861 Base-Backbone interact. energy: -0.001 local terms energy: -165.765778 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -52.837 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -596.128234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.128234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227538 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.158 local terms energy: -158.210393 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -591.942833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075698 (E_RNA) where: Base-Base interactions energy: -435.389 where: short stacking energy: -169.917 Base-Backbone interact. energy: -0.001 local terms energy: -156.685523 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -590.676451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.138089 (E_RNA) where: Base-Base interactions energy: -436.685 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.010 local terms energy: -154.444025 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -543.807598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.807598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.037755 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.416 local terms energy: -139.031987 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -43.235 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -526.914273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.914273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.641235 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.940 local terms energy: -134.441490 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -38.601 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -514.813258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.813258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.103018 (E_RNA) where: Base-Base interactions energy: -387.956 where: short stacking energy: -144.910 Base-Backbone interact. energy: 0.424 local terms energy: -127.571222 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -560.165789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.165789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736533 (E_RNA) where: Base-Base interactions energy: -416.966 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.001 local terms energy: -143.769646 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.644 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: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -493.137005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.137005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.831098 (E_RNA) where: Base-Base interactions energy: -354.666 where: short stacking energy: -128.461 Base-Backbone interact. energy: 2.108 local terms energy: -144.272983 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -380.392372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.392372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.806623 (E_RNA) where: Base-Base interactions energy: -298.486 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.410 local terms energy: -97.178312 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 14.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -605.472520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.472520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.678827 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -167.366 Base-Backbone interact. energy: -0.164 local terms energy: -167.378093 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -51.200 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -601.295277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.481817 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.124 local terms energy: -171.064536 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -589.746915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.746915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.071292 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.004 local terms energy: -161.355021 where: bonds (distance) C4'-P energy: -31.395 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.257 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: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -584.869061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.495145 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.012 local terms energy: -162.317333 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -564.816591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.363834 (E_RNA) where: Base-Base interactions energy: -420.738 where: short stacking energy: -158.826 Base-Backbone interact. energy: 0.085 local terms energy: -144.711232 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -527.709915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.709915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.526304 (E_RNA) where: Base-Base interactions energy: -389.006 where: short stacking energy: -141.646 Base-Backbone interact. energy: 0.692 local terms energy: -140.212169 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -42.004 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -570.606088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970547 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.001 local terms energy: -152.910887 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -525.852335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.852335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675757 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -145.553 Base-Backbone interact. energy: 1.726 local terms energy: -133.393198 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -500.086513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.086513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.010873 (E_RNA) where: Base-Base interactions energy: -365.973 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.423 local terms energy: -135.614425 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -383.127299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.127299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.831989 (E_RNA) where: Base-Base interactions energy: -280.218 where: short stacking energy: -101.224 Base-Backbone interact. energy: 1.075 local terms energy: -112.689189 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.940525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.940525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.131568 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.124 local terms energy: -170.243299 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -51.112 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: 255 Temperature: 0.950000 Total energy: -605.392110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.682433 (E_RNA) where: Base-Base interactions energy: -444.906 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.001 local terms energy: -160.775229 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -32.856 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -48.251 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -602.277132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.277132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.555490 (E_RNA) where: Base-Base interactions energy: -442.245 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.001 local terms energy: -160.309793 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -52.260 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: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -568.513921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.513921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815534 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.420 local terms energy: -153.746682 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -44.838 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -577.001547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.001547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.054433 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.001 local terms energy: -155.719514 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -569.991978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.991978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718767 (E_RNA) where: Base-Base interactions energy: -431.935 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.005 local terms energy: -138.779086 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.930 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -517.142975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.142975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.531689 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -142.658 Base-Backbone interact. energy: 1.371 local terms energy: -130.270199 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -532.574459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.574459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.818498 (E_RNA) where: Base-Base interactions energy: -401.494 where: short stacking energy: -152.075 Base-Backbone interact. energy: 1.314 local terms energy: -133.638584 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -38.566 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: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -503.198117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.198117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.741201 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -135.831 Base-Backbone interact. energy: -0.095 local terms energy: -118.687983 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -391.975183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.975183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.825460 (E_RNA) where: Base-Base interactions energy: -286.534 where: short stacking energy: -107.088 Base-Backbone interact. energy: 2.397 local terms energy: -121.688646 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 13.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -612.408253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.661207 (E_RNA) where: Base-Base interactions energy: -440.535 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.000 local terms energy: -172.126146 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -597.878770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.878770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.073830 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.014 local terms energy: -157.400674 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -51.712 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: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -573.671369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.191032 (E_RNA) where: Base-Base interactions energy: -420.438 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.202 local terms energy: -153.550193 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -597.049701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.049701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393705 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.000 local terms energy: -162.822711 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.834 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -580.544980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.544980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.969002 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.002 local terms energy: -154.113334 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -51.896 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: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -576.043489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449559 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.005 local terms energy: -154.750933 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -523.457898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.457898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.996246 (E_RNA) where: Base-Base interactions energy: -391.564 where: short stacking energy: -142.503 Base-Backbone interact. energy: 0.193 local terms energy: -132.624813 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -493.787853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.787853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.775757 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -122.722 Base-Backbone interact. energy: 0.804 local terms energy: -126.045052 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -508.715221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.715221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.935541 (E_RNA) where: Base-Base interactions energy: -373.075 where: short stacking energy: -143.359 Base-Backbone interact. energy: -0.719 local terms energy: -137.858879 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -40.593 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -410.812038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.812038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.772439 (E_RNA) where: Base-Base interactions energy: -302.666 where: short stacking energy: -107.905 Base-Backbone interact. energy: -1.994 local terms energy: -114.112664 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -603.316722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.316722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.442737 (E_RNA) where: Base-Base interactions energy: -440.668 where: short stacking energy: -169.104 Base-Backbone interact. energy: -0.001 local terms energy: -162.773361 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.321 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -603.267646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.267646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883267 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.001 local terms energy: -167.877316 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.797 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -571.954804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.460847 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.322 local terms energy: -147.188186 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -42.777 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -597.774532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.092722 (E_RNA) where: Base-Base interactions energy: -443.768 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.001 local terms energy: -154.322784 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.049 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -582.977221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.977221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.910803 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.006 local terms energy: -160.814146 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -535.078108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.078108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.335618 (E_RNA) where: Base-Base interactions energy: -405.975 where: short stacking energy: -150.118 Base-Backbone interact. energy: 1.534 local terms energy: -130.894629 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -39.169 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -576.864680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.864680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.173328 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.218 local terms energy: -162.191404 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -513.442803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.442803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.331952 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -144.524 Base-Backbone interact. energy: 3.290 local terms energy: -136.463542 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -500.725450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.725450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.668972 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -128.290 Base-Backbone interact. energy: 2.650 local terms energy: -145.655814 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -389.286979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.286979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.827130 (E_RNA) where: Base-Base interactions energy: -288.199 where: short stacking energy: -106.794 Base-Backbone interact. energy: 2.984 local terms energy: -113.611870 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 9.540 (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: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -605.934184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.934184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.090140 (E_RNA) where: Base-Base interactions energy: -448.065 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.009 local terms energy: -158.015944 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.262 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: 4 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -600.554868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687430 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.000 local terms energy: -166.633739 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -597.250993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.250993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.571519 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.123 local terms energy: -158.199431 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -51.265 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -570.894768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172742 (E_RNA) where: Base-Base interactions energy: -416.080 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.324 local terms energy: -154.768712 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -575.227326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.227326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.354924 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.013 local terms energy: -149.583256 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -534.030079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.030079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.220294 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -147.205 Base-Backbone interact. energy: -1.399 local terms energy: -131.060107 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -39.356 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: 258 Temperature: 1.200000 Total energy: -572.807293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.807293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.149266 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.156 local terms energy: -155.127030 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -497.801465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.801465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.564344 (E_RNA) where: Base-Base interactions energy: -370.676 where: short stacking energy: -134.729 Base-Backbone interact. energy: 0.363 local terms energy: -132.928726 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 2.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -500.171553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.171553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.748001 (E_RNA) where: Base-Base interactions energy: -374.341 where: short stacking energy: -140.818 Base-Backbone interact. energy: 1.276 local terms energy: -131.683237 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -38.619 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: 10, replica: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -419.461251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.461251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.164304 (E_RNA) where: Base-Base interactions energy: -303.312 where: short stacking energy: -110.377 Base-Backbone interact. energy: -1.122 local terms energy: -124.729397 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -30.855 Dist. restrs. and SS energy: 9.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -608.691088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.691088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.716530 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -172.696 Base-Backbone interact. energy: -0.002 local terms energy: -171.173271 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -53.423 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -594.329215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.618715 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.240 local terms energy: -160.772245 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -46.883 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: 259 Temperature: 1.000000 Total energy: -599.449050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.449050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643953 (E_RNA) where: Base-Base interactions energy: -441.036 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.003 local terms energy: -158.605271 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -51.064 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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -578.947924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.947924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.316116 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.006 local terms energy: -148.291003 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -564.801667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125449 (E_RNA) where: Base-Base interactions energy: -421.831 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.217 local terms energy: -143.077138 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -562.470432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.470432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.250233 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.005 local terms energy: -152.939801 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -521.308358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.308358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168333 (E_RNA) where: Base-Base interactions energy: -396.023 where: short stacking energy: -147.607 Base-Backbone interact. energy: 1.667 local terms energy: -129.812262 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -512.798481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.798481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.687743 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -140.265 Base-Backbone interact. energy: 1.053 local terms energy: -129.071828 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -496.533025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.533025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.117942 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -139.557 Base-Backbone interact. energy: 0.683 local terms energy: -122.555240 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -42.218 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -400.889134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.889134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.722298 (E_RNA) where: Base-Base interactions energy: -302.630 where: short stacking energy: -110.197 Base-Backbone interact. energy: -0.991 local terms energy: -111.101361 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 13.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -608.187182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.187182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553202 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.001 local terms energy: -167.567228 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -594.914504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.914504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.995427 (E_RNA) where: Base-Base interactions energy: -440.093 where: short stacking energy: -169.562 Base-Backbone interact. energy: 0.722 local terms energy: -155.624988 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -596.661273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.111692 (E_RNA) where: Base-Base interactions energy: -438.393 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.045 local terms energy: -158.988452 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -579.356793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.048101 (E_RNA) where: Base-Base interactions energy: -425.964 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.001 local terms energy: -154.083395 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.751 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -566.672822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.672822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919759 (E_RNA) where: Base-Base interactions energy: -420.629 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.122 local terms energy: -146.168235 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -51.573 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: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -559.596103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782900 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -144.425 Base-Backbone interact. energy: 0.742 local terms energy: -152.766098 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -509.354405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.478312 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.767 local terms energy: -131.823191 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -38.310 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: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -516.333526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.333526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.652250 (E_RNA) where: Base-Base interactions energy: -380.590 where: short stacking energy: -138.887 Base-Backbone interact. energy: -1.189 local terms energy: -135.873965 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 1.319 (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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -505.625580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.625580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.793023 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.194 local terms energy: -127.983238 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -406.445751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.445751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.116398 (E_RNA) where: Base-Base interactions energy: -298.314 where: short stacking energy: -115.984 Base-Backbone interact. energy: 0.155 local terms energy: -118.957038 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 10.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -602.709689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.973292 (E_RNA) where: Base-Base interactions energy: -435.219 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.003 local terms energy: -167.751800 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.348 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: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -599.379701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.379701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.918428 (E_RNA) where: Base-Base interactions energy: -440.839 where: short stacking energy: -168.800 Base-Backbone interact. energy: -0.001 local terms energy: -159.078325 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -591.385881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.385881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.480084 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -172.100 Base-Backbone interact. energy: -0.003 local terms energy: -157.615674 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -51.512 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -583.042067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.042067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414543 (E_RNA) where: Base-Base interactions energy: -436.065 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.001 local terms energy: -147.348862 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -574.604777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.604777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.805597 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.001 local terms energy: -139.194758 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -48.846 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: 261 Temperature: 1.150000 Total energy: -549.869777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.869777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.005740 (E_RNA) where: Base-Base interactions energy: -419.021 where: short stacking energy: -159.311 Base-Backbone interact. energy: -0.306 local terms energy: -130.678733 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -517.042389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.042389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.687440 (E_RNA) where: Base-Base interactions energy: -376.876 where: short stacking energy: -134.670 Base-Backbone interact. energy: 0.702 local terms energy: -141.513740 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -37.388 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: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -518.529734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.529734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.622387 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -146.666 Base-Backbone interact. energy: 1.036 local terms energy: -131.568136 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -493.202833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.202833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.465392 (E_RNA) where: Base-Base interactions energy: -361.887 where: short stacking energy: -133.516 Base-Backbone interact. energy: -0.975 local terms energy: -131.602866 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -383.611018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.611018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.940579 (E_RNA) where: Base-Base interactions energy: -296.491 where: short stacking energy: -107.424 Base-Backbone interact. energy: 5.384 local terms energy: -108.879031 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 15.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -600.759586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.964771 (E_RNA) where: Base-Base interactions energy: -437.584 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.042 local terms energy: -163.339245 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -598.657259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.270786 (E_RNA) where: Base-Base interactions energy: -434.984 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.001 local terms energy: -164.285627 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -588.853912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.332346 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.123 local terms energy: -157.532381 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.525 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: 4, replica: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -593.678690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.867720 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.001 local terms energy: -162.880755 where: bonds (distance) C4'-P energy: -32.034 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.718 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -551.883962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347299 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.401 local terms energy: -141.051797 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -557.910636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.379026 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.020 local terms energy: -136.579728 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -50.484 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: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -522.799903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.799903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.560960 (E_RNA) where: Base-Base interactions energy: -394.452 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.089 local terms energy: -129.115070 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -507.982221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.982221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.583977 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -140.530 Base-Backbone interact. energy: 1.140 local terms energy: -136.935064 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -493.783213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.783213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.032083 (E_RNA) where: Base-Base interactions energy: -365.707 where: short stacking energy: -135.082 Base-Backbone interact. energy: -0.093 local terms energy: -129.231772 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -404.725816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.725816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.246830 (E_RNA) where: Base-Base interactions energy: -298.729 where: short stacking energy: -112.869 Base-Backbone interact. energy: 8.858 local terms energy: -122.839331 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 7.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -606.243427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.243427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324515 (E_RNA) where: Base-Base interactions energy: -442.979 where: short stacking energy: -169.681 Base-Backbone interact. energy: 0.515 local terms energy: -163.861002 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.493 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -602.455962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.455962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.619492 (E_RNA) where: Base-Base interactions energy: -440.322 where: short stacking energy: -169.922 Base-Backbone interact. energy: -0.002 local terms energy: -162.294970 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -582.688809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.226232 (E_RNA) where: Base-Base interactions energy: -434.596 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.020 local terms energy: -148.610160 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.536 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: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -572.448645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.448645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033827 (E_RNA) where: Base-Base interactions energy: -418.867 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.646 local terms energy: -153.520741 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -44.598 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: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -576.408200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875826 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.001 local terms energy: -145.508062 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -578.164793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.164793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445037 (E_RNA) where: Base-Base interactions energy: -427.749 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.002 local terms energy: -150.693646 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -526.149770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.149770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.905443 (E_RNA) where: Base-Base interactions energy: -392.813 where: short stacking energy: -148.358 Base-Backbone interact. energy: 0.776 local terms energy: -136.264081 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -508.520843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.520843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.588868 (E_RNA) where: Base-Base interactions energy: -383.955 where: short stacking energy: -139.101 Base-Backbone interact. energy: 1.086 local terms energy: -126.719337 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -486.531188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.531188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.359417 (E_RNA) where: Base-Base interactions energy: -361.937 where: short stacking energy: -127.151 Base-Backbone interact. energy: -0.806 local terms energy: -124.616701 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -408.000622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.000622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.094437 (E_RNA) where: Base-Base interactions energy: -300.399 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.089 local terms energy: -119.573364 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.129352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.129352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.364633 (E_RNA) where: Base-Base interactions energy: -447.683 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.003 local terms energy: -161.679278 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -51.794 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: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -605.150719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.551285 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -169.234083 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.323 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: 5 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -592.421515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.421515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.542735 (E_RNA) where: Base-Base interactions energy: -440.195 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.002 local terms energy: -152.345901 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.355 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: 264 Temperature: 1.050000 Total energy: -575.481123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.481123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624991 (E_RNA) where: Base-Base interactions energy: -418.304 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.209 local terms energy: -157.111666 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -45.863 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -586.052798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.052798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661068 (E_RNA) where: Base-Base interactions energy: -428.716 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -157.944779 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -53.175 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -575.360311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.360311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599564 (E_RNA) where: Base-Base interactions energy: -432.314 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.002 local terms energy: -143.606443 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -525.516366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.516366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877115 (E_RNA) where: Base-Base interactions energy: -392.595 where: short stacking energy: -139.779 Base-Backbone interact. energy: 2.202 local terms energy: -137.286432 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -497.260232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.260232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.448170 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -136.283 Base-Backbone interact. energy: -1.284 local terms energy: -133.253786 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -479.753891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.753891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.278381 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -134.604 Base-Backbone interact. energy: -0.781 local terms energy: -112.915276 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -37.712 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -415.051713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.051713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.365250 (E_RNA) where: Base-Base interactions energy: -323.707 where: short stacking energy: -103.563 Base-Backbone interact. energy: 2.421 local terms energy: -103.245787 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -10.738 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -606.767293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.767293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979411 (E_RNA) where: Base-Base interactions energy: -441.461 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.005 local terms energy: -165.524751 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -590.456485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671779 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.285 local terms energy: -155.682138 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -588.755650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.755650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.022082 (E_RNA) where: Base-Base interactions energy: -438.213 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.002 local terms energy: -150.806800 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -593.976602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.976602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.448013 (E_RNA) where: Base-Base interactions energy: -434.360 where: short stacking energy: -168.771 Base-Backbone interact. energy: -0.008 local terms energy: -160.080187 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -51.244 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -557.521106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282809 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.400 local terms energy: -136.490585 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -567.808940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.808940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.880442 (E_RNA) where: Base-Base interactions energy: -420.815 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.011 local terms energy: -147.138274 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -508.052533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.052533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.005490 (E_RNA) where: Base-Base interactions energy: -381.464 where: short stacking energy: -140.922 Base-Backbone interact. energy: -0.022 local terms energy: -128.984565 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -485.353224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.353224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.963607 (E_RNA) where: Base-Base interactions energy: -363.526 where: short stacking energy: -129.751 Base-Backbone interact. energy: 0.452 local terms energy: -126.889622 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -32.404 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: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -498.684644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.684644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727878 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.884 local terms energy: -131.644345 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -409.933288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.933288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.764684 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -107.649 Base-Backbone interact. energy: 0.401 local terms energy: -109.333922 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -604.740734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.740734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.879898 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -171.696 Base-Backbone interact. energy: -0.000 local terms energy: -171.461368 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.301 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -609.067373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.067373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.365569 (E_RNA) where: Base-Base interactions energy: -442.931 where: short stacking energy: -172.826 Base-Backbone interact. energy: -0.002 local terms energy: -167.647590 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -35.410 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -594.380726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.380726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.763116 (E_RNA) where: Base-Base interactions energy: -437.868 where: short stacking energy: -167.100 Base-Backbone interact. energy: -0.006 local terms energy: -156.889219 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -592.903711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.903711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094139 (E_RNA) where: Base-Base interactions energy: -432.048 where: short stacking energy: -166.116 Base-Backbone interact. energy: -0.043 local terms energy: -161.003727 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.354 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -575.527517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.527517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.027052 (E_RNA) where: Base-Base interactions energy: -426.288 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.163 local terms energy: -151.344613 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -543.277724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.277724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.624283 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.051 local terms energy: -137.814851 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 2.347 (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: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -518.168025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.168025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.997973 (E_RNA) where: Base-Base interactions energy: -388.880 where: short stacking energy: -145.327 Base-Backbone interact. energy: 0.452 local terms energy: -130.697368 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -42.966 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -478.753899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.753899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.226153 (E_RNA) where: Base-Base interactions energy: -365.131 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.637 local terms energy: -114.458864 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -495.879273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.879273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.847121 (E_RNA) where: Base-Base interactions energy: -363.453 where: short stacking energy: -129.647 Base-Backbone interact. energy: 3.943 local terms energy: -137.337559 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -384.551468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.551468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.265238 (E_RNA) where: Base-Base interactions energy: -275.176 where: short stacking energy: -101.662 Base-Backbone interact. energy: 0.145 local terms energy: -121.234556 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 11.714 (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: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -608.543803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.543803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614294 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.000 local terms energy: -167.596168 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -51.246 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -594.420002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.420002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.629492 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.125 local terms energy: -159.960296 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -52.952 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: 267 Temperature: 1.000000 Total energy: -585.038441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.038441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.228925 (E_RNA) where: Base-Base interactions energy: -432.858 where: short stacking energy: -167.385 Base-Backbone interact. energy: -0.003 local terms energy: -152.368338 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.412 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: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -589.337455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.337455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.711171 (E_RNA) where: Base-Base interactions energy: -426.546 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.001 local terms energy: -163.164542 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -48.241 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: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -574.382046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.826235 (E_RNA) where: Base-Base interactions energy: -418.017 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.591 local terms energy: -156.342018 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -528.727809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.727809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.026377 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -145.409 Base-Backbone interact. energy: 1.698 local terms energy: -133.018242 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -543.977546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.977546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.108981 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.205 local terms energy: -132.155623 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -42.274 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -514.316393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.316393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.965725 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.502 local terms energy: -139.767330 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -475.393013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.393013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.168852 (E_RNA) where: Base-Base interactions energy: -354.528 where: short stacking energy: -132.714 Base-Backbone interact. energy: 3.170 local terms energy: -126.811417 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -427.354211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.354211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.276555 (E_RNA) where: Base-Base interactions energy: -319.247 where: short stacking energy: -128.102 Base-Backbone interact. energy: 0.065 local terms energy: -123.117585 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 14.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.657256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.657256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.078807 (E_RNA) where: Base-Base interactions energy: -437.605 where: short stacking energy: -169.387 Base-Backbone interact. energy: 0.695 local terms energy: -169.168275 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -606.817155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.817155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.934447 (E_RNA) where: Base-Base interactions energy: -447.883 where: short stacking energy: -171.870 Base-Backbone interact. energy: -0.001 local terms energy: -159.050117 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -51.334 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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -597.338515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.338515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485850 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.002 local terms energy: -165.109338 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.438 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: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -583.807131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.081072 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.003 local terms energy: -160.618440 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -49.756 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: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -574.231749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.702519 (E_RNA) where: Base-Base interactions energy: -417.169 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.004 local terms energy: -157.528860 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -526.418061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.418061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.846215 (E_RNA) where: Base-Base interactions energy: -387.079 where: short stacking energy: -145.406 Base-Backbone interact. energy: 0.332 local terms energy: -141.098761 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -516.873482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.873482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.270493 (E_RNA) where: Base-Base interactions energy: -389.324 where: short stacking energy: -144.175 Base-Backbone interact. energy: -0.086 local terms energy: -127.860636 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -39.491 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: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -516.197383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.197383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728370 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.145 local terms energy: -115.508430 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -479.082079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.082079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670525 (E_RNA) where: Base-Base interactions energy: -357.758 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.438 local terms energy: -124.474130 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -417.516033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.516033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.941565 (E_RNA) where: Base-Base interactions energy: -321.688 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.241 local terms energy: -104.923182 where: bonds (distance) C4'-P energy: -10.246 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -605.219098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.219098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.822444 (E_RNA) where: Base-Base interactions energy: -432.138 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.577 local terms energy: -173.107456 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -600.772827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.963608 (E_RNA) where: Base-Base interactions energy: -434.536 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.240 local terms energy: -166.187725 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -592.273720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.273720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.841649 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.001 local terms energy: -162.067797 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -576.056007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577227 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.002 local terms energy: -156.373395 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.888 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: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -580.867311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.867311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.152385 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -160.788 Base-Backbone interact. energy: -0.046 local terms energy: -151.920521 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -48.015 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: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -521.753132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.337413 (E_RNA) where: Base-Base interactions energy: -389.924 where: short stacking energy: -141.414 Base-Backbone interact. energy: 2.065 local terms energy: -134.478265 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -506.252085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.252085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722871 (E_RNA) where: Base-Base interactions energy: -366.988 where: short stacking energy: -136.749 Base-Backbone interact. energy: -0.350 local terms energy: -140.384904 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -483.511345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.511345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.584123 (E_RNA) where: Base-Base interactions energy: -362.960 where: short stacking energy: -132.214 Base-Backbone interact. energy: -0.113 local terms energy: -124.511094 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -529.790342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.614106 (E_RNA) where: Base-Base interactions energy: -387.667 where: short stacking energy: -147.760 Base-Backbone interact. energy: -0.249 local terms energy: -142.698112 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -416.298671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.298671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.662928 (E_RNA) where: Base-Base interactions energy: -306.958 where: short stacking energy: -111.015 Base-Backbone interact. energy: 0.550 local terms energy: -118.409509 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -29.464 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -603.106686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221692 (E_RNA) where: Base-Base interactions energy: -436.779 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -166.441634 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -608.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.399783 (E_RNA) where: Base-Base interactions energy: -436.933 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.280 local terms energy: -171.186750 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -34.291 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.318 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: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -601.472255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.472255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.567414 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.183 local terms energy: -163.709235 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.465 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: 270 Temperature: 1.050000 Total energy: -591.464470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.464470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.768716 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.051 local terms energy: -163.000340 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.987 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -583.419219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.419219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.703434 (E_RNA) where: Base-Base interactions energy: -434.425 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.002 local terms energy: -149.276206 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.102 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: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -531.655384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.655384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.901175 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.735 local terms energy: -137.397044 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -501.161035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.161035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.291223 (E_RNA) where: Base-Base interactions energy: -360.615 where: short stacking energy: -137.906 Base-Backbone interact. energy: -0.129 local terms energy: -143.547662 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -500.933487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.933487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.848996 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.425 local terms energy: -136.465689 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -539.289709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.289709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.733031 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.430 local terms energy: -135.234044 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -423.361465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.361465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.903803 (E_RNA) where: Base-Base interactions energy: -308.231 where: short stacking energy: -110.466 Base-Backbone interact. energy: 1.035 local terms energy: -124.708249 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -602.902668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.902668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.244712 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.006 local terms energy: -170.884468 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.342 (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: 271 Temperature: 0.950000 Total energy: -593.807518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.807518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000294 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.372 local terms energy: -164.294838 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -32.003 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -50.928 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: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -590.769847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.769847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.930439 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -167.001 Base-Backbone interact. energy: 1.352 local terms energy: -164.398595 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -587.066310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.066310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.487209 (E_RNA) where: Base-Base interactions energy: -432.642 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.007 local terms energy: -154.838266 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -581.359368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.446369 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -163.553 Base-Backbone interact. energy: -0.013 local terms energy: -162.517110 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -50.902 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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -537.268935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.530243 (E_RNA) where: Base-Base interactions energy: -398.654 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.499 local terms energy: -138.376676 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -40.991 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: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -507.334619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.334619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.910034 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -138.507 Base-Backbone interact. energy: -0.437 local terms energy: -126.855377 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -551.853260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.853260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.108170 (E_RNA) where: Base-Base interactions energy: -411.938 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.177 local terms energy: -139.993545 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -504.863338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.863338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.921334 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -140.324 Base-Backbone interact. energy: -0.764 local terms energy: -133.349669 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -415.810687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.810687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.791357 (E_RNA) where: Base-Base interactions energy: -309.132 where: short stacking energy: -119.331 Base-Backbone interact. energy: 1.208 local terms energy: -113.926801 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -598.546973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.546973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.877357 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.044 local terms energy: -159.911628 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -50.305 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: 272 Temperature: 0.950000 Total energy: -593.191679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.191679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.502878 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.043 local terms energy: -157.709064 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.467 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.734448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.734448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.917547 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.002 local terms energy: -154.556826 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -51.220 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -580.210954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.210954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379087 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.286 local terms energy: -157.833870 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -46.866 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: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -578.285766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.285766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444437 (E_RNA) where: Base-Base interactions energy: -420.296 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.005 local terms energy: -158.143234 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.096 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: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -531.075743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.769924 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -145.095 Base-Backbone interact. energy: 0.108 local terms energy: -140.446346 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -561.317970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.317970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.047032 (E_RNA) where: Base-Base interactions energy: -406.280 where: short stacking energy: -155.087 Base-Backbone interact. energy: -0.592 local terms energy: -155.175694 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.147 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: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -503.297137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.987912 (E_RNA) where: Base-Base interactions energy: -379.071 where: short stacking energy: -139.431 Base-Backbone interact. energy: 0.134 local terms energy: -125.050896 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -35.814 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: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -498.211263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.211263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.717213 (E_RNA) where: Base-Base interactions energy: -371.933 where: short stacking energy: -138.259 Base-Backbone interact. energy: 0.187 local terms energy: -126.971233 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -396.375788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.375788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.640812 (E_RNA) where: Base-Base interactions energy: -304.590 where: short stacking energy: -111.938 Base-Backbone interact. energy: 4.901 local terms energy: -104.951935 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -606.466239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.466239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542296 (E_RNA) where: Base-Base interactions energy: -440.526 where: short stacking energy: -170.432 Base-Backbone interact. energy: -0.000 local terms energy: -166.015944 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -47.848 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -601.919375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.151145 (E_RNA) where: Base-Base interactions energy: -431.470 where: short stacking energy: -165.544 Base-Backbone interact. energy: -0.002 local terms energy: -171.104236 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -583.637697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.637697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802963 (E_RNA) where: Base-Base interactions energy: -429.341 where: short stacking energy: -158.722 Base-Backbone interact. energy: -0.122 local terms energy: -154.339464 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -578.899213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.899213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383491 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.217 local terms energy: -155.102276 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.532 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -579.727030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.727030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.917845 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.282 local terms energy: -155.824251 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -50.528 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: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -571.152636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.152636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.369582 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -158.439 Base-Backbone interact. energy: 0.843 local terms energy: -158.175776 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -537.568803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.568803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210745 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.285 local terms energy: -143.272744 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -501.188883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.188883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.103672 (E_RNA) where: Base-Base interactions energy: -366.966 where: short stacking energy: -136.952 Base-Backbone interact. energy: 0.042 local terms energy: -140.871547 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -490.960318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.960318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.014707 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -132.270 Base-Backbone interact. energy: 1.763 local terms energy: -128.209106 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -408.804135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.804135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.598403 (E_RNA) where: Base-Base interactions energy: -303.593 where: short stacking energy: -111.986 Base-Backbone interact. energy: -0.897 local terms energy: -117.108724 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 12.794 (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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -603.803786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.330817 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.283 local terms energy: -168.359762 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.527 (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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -595.703870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.703870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.772039 (E_RNA) where: Base-Base interactions energy: -435.055 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.002 local terms energy: -160.715943 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -592.172872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.518726 (E_RNA) where: Base-Base interactions energy: -422.464 where: short stacking energy: -163.383 Base-Backbone interact. energy: -0.006 local terms energy: -170.048681 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -50.476 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: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -590.282170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.190921 (E_RNA) where: Base-Base interactions energy: -425.605 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.122 local terms energy: -165.464464 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -574.846575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.093968 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.059 local terms energy: -149.040785 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -583.959919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723176 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -158.809 Base-Backbone interact. energy: -0.038 local terms energy: -161.437270 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -529.577938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.022322 (E_RNA) where: Base-Base interactions energy: -389.192 where: short stacking energy: -148.171 Base-Backbone interact. energy: -1.341 local terms energy: -140.488548 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -506.884674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.327656 (E_RNA) where: Base-Base interactions energy: -380.706 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.276 local terms energy: -126.345304 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -34.397 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -492.022941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.022941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.427464 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -128.506 Base-Backbone interact. energy: 0.615 local terms energy: -140.998060 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -411.056842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.056842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.583189 (E_RNA) where: Base-Base interactions energy: -319.049 where: short stacking energy: -117.574 Base-Backbone interact. energy: 1.347 local terms energy: -106.881620 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 13.526 (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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -600.469212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.579523 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.017 local terms energy: -161.419920 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.110 (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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -595.384459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.384459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765236 (E_RNA) where: Base-Base interactions energy: -424.520 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.005 local terms energy: -171.240762 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -36.360 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.352 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: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -588.358191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.358191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713677 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -171.282 Base-Backbone interact. energy: -0.002 local terms energy: -155.601275 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.249 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -591.617291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.617291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.640969 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.001 local terms energy: -156.158743 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -580.421127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.421127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498217 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.024 local terms energy: -152.686578 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -580.303148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.303148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932830 (E_RNA) where: Base-Base interactions energy: -432.739 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.004 local terms energy: -148.190479 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -520.380229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.380229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179883 (E_RNA) where: Base-Base interactions energy: -385.142 where: short stacking energy: -139.373 Base-Backbone interact. energy: -1.118 local terms energy: -136.226704 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -498.993527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.993527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.212436 (E_RNA) where: Base-Base interactions energy: -383.532 where: short stacking energy: -136.671 Base-Backbone interact. energy: 4.066 local terms energy: -120.746290 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -494.925767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.925767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.372309 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -139.174 Base-Backbone interact. energy: 1.488 local terms energy: -130.202084 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -400.668629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.668629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.334340 (E_RNA) where: Base-Base interactions energy: -300.175 where: short stacking energy: -107.829 Base-Backbone interact. energy: -1.323 local terms energy: -112.835703 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 13.666 (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: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -602.477951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.580083 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.012 local terms energy: -172.336147 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -602.881473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.881473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.031807 (E_RNA) where: Base-Base interactions energy: -429.115 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.000 local terms energy: -173.916200 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.793 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.601972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.601972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045330 (E_RNA) where: Base-Base interactions energy: -424.003 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.005 local terms energy: -169.037354 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -49.744 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -593.119089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.119089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.230638 (E_RNA) where: Base-Base interactions energy: -435.568 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.595 local terms energy: -157.067967 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -49.204 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: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -578.771946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.771946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.200949 (E_RNA) where: Base-Base interactions energy: -423.929 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.008 local terms energy: -155.263237 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.090 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -577.223331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.530936 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -158.357 Base-Backbone interact. energy: -0.003 local terms energy: -158.724344 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -517.023461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.023461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.179019 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -146.622 Base-Backbone interact. energy: 2.936 local terms energy: -130.352465 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -511.483798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.483798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.079385 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -145.485 Base-Backbone interact. energy: 0.943 local terms energy: -119.476062 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -490.353076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.353076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.894654 (E_RNA) where: Base-Base interactions energy: -359.091 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.271 local terms energy: -132.532533 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -385.105558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.105558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.893773 (E_RNA) where: Base-Base interactions energy: -293.569 where: short stacking energy: -117.849 Base-Backbone interact. energy: 0.388 local terms energy: -102.726325 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 10.788 (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: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -600.602066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.602066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.006855 (E_RNA) where: Base-Base interactions energy: -444.012 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.006 local terms energy: -157.281163 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -607.758445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.083831 (E_RNA) where: Base-Base interactions energy: -444.019 where: short stacking energy: -174.411 Base-Backbone interact. energy: -0.124 local terms energy: -163.940177 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -52.674 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: 277 Temperature: 1.000000 Total energy: -590.442118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.442118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.644934 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.000 local terms energy: -155.023728 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -591.302839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.302839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.607931 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.279 local terms energy: -162.031821 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -35.165 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -51.271 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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -569.989786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.989786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432021 (E_RNA) where: Base-Base interactions energy: -417.917 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.140 local terms energy: -152.375081 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -575.412944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.412944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.131337 (E_RNA) where: Base-Base interactions energy: -426.854 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.290 local terms energy: -148.987180 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -508.697227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.697227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.198552 (E_RNA) where: Base-Base interactions energy: -379.051 where: short stacking energy: -137.490 Base-Backbone interact. energy: 1.397 local terms energy: -131.544950 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -41.649 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -503.120206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.120206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.407243 (E_RNA) where: Base-Base interactions energy: -376.613 where: short stacking energy: -138.512 Base-Backbone interact. energy: -0.068 local terms energy: -126.726485 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -36.499 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: 277 Temperature: 1.300000 Total energy: -517.667497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.667497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.481399 (E_RNA) where: Base-Base interactions energy: -379.280 where: short stacking energy: -139.280 Base-Backbone interact. energy: 0.810 local terms energy: -140.012163 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -41.810 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -384.856151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.856151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.928473 (E_RNA) where: Base-Base interactions energy: -283.705 where: short stacking energy: -113.134 Base-Backbone interact. energy: -0.626 local terms energy: -113.282996 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -615.267480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.267480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.273700 (E_RNA) where: Base-Base interactions energy: -446.740 where: short stacking energy: -180.598 Base-Backbone interact. energy: -0.158 local terms energy: -168.375136 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.912 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: 5 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -587.134953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.438637 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -160.961 Base-Backbone interact. energy: -0.125 local terms energy: -163.917137 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -594.920610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.920610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.382011 (E_RNA) where: Base-Base interactions energy: -435.614 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.001 local terms energy: -162.895045 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -586.330670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.330670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451676 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -163.372 Base-Backbone interact. energy: -0.001 local terms energy: -157.818233 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.989 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -578.965250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.156757 (E_RNA) where: Base-Base interactions energy: -427.700 where: short stacking energy: -163.114 Base-Backbone interact. energy: -0.002 local terms energy: -151.454266 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -47.582 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: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -571.692471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.692471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.553575 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.002 local terms energy: -152.071253 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -497.201418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.201418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.761367 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.162 local terms energy: -129.909471 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.014 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: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -492.013770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.013770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041008 (E_RNA) where: Base-Base interactions energy: -355.537 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.595 local terms energy: -138.909143 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -499.240306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.240306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.313936 (E_RNA) where: Base-Base interactions energy: -372.865 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.086 local terms energy: -128.363290 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -382.722656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.722656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.747468 (E_RNA) where: Base-Base interactions energy: -289.887 where: short stacking energy: -102.625 Base-Backbone interact. energy: 0.290 local terms energy: -104.151029 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -30.764 Dist. restrs. and SS energy: 11.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -604.845072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.845072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.077365 (E_RNA) where: Base-Base interactions energy: -440.479 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.003 local terms energy: -164.595522 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -48.352 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -598.899284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.213312 (E_RNA) where: Base-Base interactions energy: -437.097 where: short stacking energy: -168.397 Base-Backbone interact. energy: -0.289 local terms energy: -162.433831 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.314 (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: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -591.231937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.231937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762538 (E_RNA) where: Base-Base interactions energy: -434.534 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.002 local terms energy: -158.330094 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -587.074824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.074824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.633135 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.126 local terms energy: -154.225658 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -51.015 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: 279 Temperature: 1.100000 Total energy: -587.208773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.208773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668198 (E_RNA) where: Base-Base interactions energy: -428.683 where: short stacking energy: -161.803 Base-Backbone interact. energy: 0.053 local terms energy: -159.037791 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -583.708713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.315151 (E_RNA) where: Base-Base interactions energy: -427.652 where: short stacking energy: -167.253 Base-Backbone interact. energy: -0.001 local terms energy: -157.084511 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -509.165509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.165509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773199 (E_RNA) where: Base-Base interactions energy: -370.396 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.391 local terms energy: -142.985893 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -505.474382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.474382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313989 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -139.967 Base-Backbone interact. energy: 1.367 local terms energy: -131.067387 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -480.478302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.478302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235548 (E_RNA) where: Base-Base interactions energy: -353.289 where: short stacking energy: -127.661 Base-Backbone interact. energy: -0.763 local terms energy: -128.183777 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -398.521625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.521625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.122547 (E_RNA) where: Base-Base interactions energy: -295.280 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.848 local terms energy: -107.995392 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -601.425945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.425945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.852092 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.000 local terms energy: -165.394664 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -608.770327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.770327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.113119 (E_RNA) where: Base-Base interactions energy: -439.992 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.001 local terms energy: -169.120139 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -52.413 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -597.693125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.693125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.320085 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.001 local terms energy: -165.358039 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -594.179368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.417336 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.004 local terms energy: -165.391764 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -576.390818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.602628 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.594 local terms energy: -151.018832 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -48.274 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: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -577.316871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.316871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.412228 (E_RNA) where: Base-Base interactions energy: -424.125 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.004 local terms energy: -153.776835 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -521.226772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.226772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.820306 (E_RNA) where: Base-Base interactions energy: -385.041 where: short stacking energy: -130.207 Base-Backbone interact. energy: -0.439 local terms energy: -136.340293 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -499.893140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.893140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.975603 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.101 local terms energy: -136.177356 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -493.614715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.614715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.131510 (E_RNA) where: Base-Base interactions energy: -376.172 where: short stacking energy: -139.177 Base-Backbone interact. energy: 0.043 local terms energy: -118.002164 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -379.956578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.956578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.143824 (E_RNA) where: Base-Base interactions energy: -277.939 where: short stacking energy: -103.279 Base-Backbone interact. energy: -1.036 local terms energy: -109.168512 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 8.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -607.368545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.368545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521770 (E_RNA) where: Base-Base interactions energy: -446.106 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.002 local terms energy: -161.413990 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -51.124 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -610.856729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.856729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924228 (E_RNA) where: Base-Base interactions energy: -443.314 where: short stacking energy: -171.789 Base-Backbone interact. energy: -0.001 local terms energy: -167.609120 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -50.343 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.803678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.042436 (E_RNA) where: Base-Base interactions energy: -436.181 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.240 local terms energy: -162.621070 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.264 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -584.382393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.382393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.605214 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.042 local terms energy: -158.246315 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -569.797177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.797177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.239563 (E_RNA) where: Base-Base interactions energy: -426.622 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.005 local terms energy: -143.612890 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -573.664933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.664933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.948586 (E_RNA) where: Base-Base interactions energy: -421.961 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.162 local terms energy: -151.825964 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -518.691436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.691436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.896555 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -142.622 Base-Backbone interact. energy: 0.261 local terms energy: -125.024326 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -37.758 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: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -504.180497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.180497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.407930 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -140.841 Base-Backbone interact. energy: 0.854 local terms energy: -123.806383 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -476.276938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.276938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.535937 (E_RNA) where: Base-Base interactions energy: -361.359 where: short stacking energy: -132.444 Base-Backbone interact. energy: 0.113 local terms energy: -121.290766 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -378.122402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.122402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.164523 (E_RNA) where: Base-Base interactions energy: -275.189 where: short stacking energy: -97.370 Base-Backbone interact. energy: -1.702 local terms energy: -110.827009 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -607.730076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.731761 (E_RNA) where: Base-Base interactions energy: -436.475 where: short stacking energy: -170.173 Base-Backbone interact. energy: -0.005 local terms energy: -171.251550 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -596.191733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.191733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.381722 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.306729 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -49.428 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -588.179776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.179776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.308678 (E_RNA) where: Base-Base interactions energy: -432.265 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.005 local terms energy: -156.038375 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -49.409 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: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -581.660976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.660976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133441 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.021 local terms energy: -166.928574 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.373 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -581.955068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.443450 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.002 local terms energy: -159.096838 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -576.685958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.820405 (E_RNA) where: Base-Base interactions energy: -414.482 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.454 local terms energy: -161.884566 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -520.665304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.665304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394296 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -148.362 Base-Backbone interact. energy: 0.695 local terms energy: -123.938103 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -501.008911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.008911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.735473 (E_RNA) where: Base-Base interactions energy: -367.583 where: short stacking energy: -136.298 Base-Backbone interact. energy: 0.319 local terms energy: -136.471026 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -40.142 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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -478.614071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.614071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.477228 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -136.135 Base-Backbone interact. energy: 0.238 local terms energy: -120.975931 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -379.820379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.820379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.206729 (E_RNA) where: Base-Base interactions energy: -281.161 where: short stacking energy: -95.300 Base-Backbone interact. energy: 1.222 local terms energy: -108.267597 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -21.791 Dist. restrs. and SS energy: 8.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -603.348110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.623942 (E_RNA) where: Base-Base interactions energy: -433.380 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -170.243159 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -604.822355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.822355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937154 (E_RNA) where: Base-Base interactions energy: -440.708 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -167.568999 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -598.414590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.518423 (E_RNA) where: Base-Base interactions energy: -440.357 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.002 local terms energy: -158.956307 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -580.369813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.369813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.643866 (E_RNA) where: Base-Base interactions energy: -429.703 where: short stacking energy: -166.522 Base-Backbone interact. energy: -0.000 local terms energy: -151.189818 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -578.200518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.200518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.485869 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.010 local terms energy: -161.595568 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.705 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.127662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289863 (E_RNA) where: Base-Base interactions energy: -426.375 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.412 local terms energy: -155.503166 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -511.780513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.780513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.509417 (E_RNA) where: Base-Base interactions energy: -381.336 where: short stacking energy: -141.785 Base-Backbone interact. energy: 3.285 local terms energy: -135.458306 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -506.894213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.894213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.760815 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -131.782 Base-Backbone interact. energy: -0.783 local terms energy: -132.905584 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -493.352321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.352321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.422577 (E_RNA) where: Base-Base interactions energy: -369.593 where: short stacking energy: -136.357 Base-Backbone interact. energy: 0.606 local terms energy: -126.436203 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -361.135058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.135058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.465653 (E_RNA) where: Base-Base interactions energy: -253.846 where: short stacking energy: -105.237 Base-Backbone interact. energy: -1.043 local terms energy: -122.577543 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -34.765 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 16.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -608.590977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.590977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.877138 (E_RNA) where: Base-Base interactions energy: -445.539 where: short stacking energy: -173.489 Base-Backbone interact. energy: 0.042 local terms energy: -163.379861 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -594.139601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.246540 (E_RNA) where: Base-Base interactions energy: -429.005 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.009 local terms energy: -165.232916 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -597.844753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.844753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157259 (E_RNA) where: Base-Base interactions energy: -427.046 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -171.362898 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -588.665600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.665600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.700655 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -161.111 Base-Backbone interact. energy: -0.000 local terms energy: -160.734466 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -581.354269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.354269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.713275 (E_RNA) where: Base-Base interactions energy: -426.394 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.042 local terms energy: -155.276944 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -564.641286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.641286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170925 (E_RNA) where: Base-Base interactions energy: -419.593 where: short stacking energy: -159.128 Base-Backbone interact. energy: -0.020 local terms energy: -145.557723 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -48.614 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -516.935518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.935518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511705 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.950 local terms energy: -144.667400 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -505.836042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.836042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.672741 (E_RNA) where: Base-Base interactions energy: -389.870 where: short stacking energy: -137.230 Base-Backbone interact. energy: 2.413 local terms energy: -121.082179 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -466.338059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.338059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.854769 (E_RNA) where: Base-Base interactions energy: -349.222 where: short stacking energy: -128.169 Base-Backbone interact. energy: -1.118 local terms energy: -121.139497 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -402.591462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.591462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.732714 (E_RNA) where: Base-Base interactions energy: -303.045 where: short stacking energy: -120.344 Base-Backbone interact. energy: 1.962 local terms energy: -112.649747 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 11.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -612.822135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.038797 (E_RNA) where: Base-Base interactions energy: -436.713 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.001 local terms energy: -176.324929 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -50.778 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -596.690474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.690474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769152 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -164.649 Base-Backbone interact. energy: -0.000 local terms energy: -164.267928 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.983 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -590.782566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.782566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025257 (E_RNA) where: Base-Base interactions energy: -433.884 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.156 local terms energy: -157.149798 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -584.560156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.560156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.881818 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.175 local terms energy: -159.930832 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -49.501 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -584.638301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.638301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.060135 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.000 local terms energy: -160.687022 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -567.050917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.270165 (E_RNA) where: Base-Base interactions energy: -420.128 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.006 local terms energy: -147.135565 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.181 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -508.241301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.241301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.510357 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -137.037 Base-Backbone interact. energy: -0.287 local terms energy: -132.113700 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -496.842822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.842822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.731515 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -139.408 Base-Backbone interact. energy: 0.682 local terms energy: -126.923556 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -487.508127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.714809 (E_RNA) where: Base-Base interactions energy: -359.991 where: short stacking energy: -132.236 Base-Backbone interact. energy: -1.664 local terms energy: -129.059797 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -38.006 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: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -380.289646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.289646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.486178 (E_RNA) where: Base-Base interactions energy: -271.071 where: short stacking energy: -94.463 Base-Backbone interact. energy: 0.603 local terms energy: -119.377702 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 9.197 (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: 286 Temperature: 0.900000 Total energy: -602.515253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.515253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.677787 (E_RNA) where: Base-Base interactions energy: -428.254 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.240 local terms energy: -174.183924 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -50.377 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: 286 Temperature: 0.950000 Total energy: -589.983765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.983765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089832 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.007 local terms energy: -153.560691 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -591.172047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.172047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268354 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.240 local terms energy: -157.089729 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -587.733235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.733235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.209104 (E_RNA) where: Base-Base interactions energy: -425.656 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.002 local terms energy: -162.550921 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.149 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: 286 Temperature: 1.100000 Total energy: -582.099958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.099958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.383497 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -168.760 Base-Backbone interact. energy: -0.001 local terms energy: -153.288577 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -50.100 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: 286 Temperature: 1.150000 Total energy: -569.375465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.375465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.493842 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.000 local terms energy: -155.018549 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -505.361800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.361800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.512827 (E_RNA) where: Base-Base interactions energy: -375.348 where: short stacking energy: -131.770 Base-Backbone interact. energy: 0.076 local terms energy: -131.241236 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -496.600615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.600615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.199101 (E_RNA) where: Base-Base interactions energy: -375.081 where: short stacking energy: -143.620 Base-Backbone interact. energy: 0.405 local terms energy: -122.523702 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -34.676 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -492.229327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.229327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.005183 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -139.249 Base-Backbone interact. energy: -0.154 local terms energy: -112.301297 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -425.399344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.399344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.359701 (E_RNA) where: Base-Base interactions energy: -315.743 where: short stacking energy: -118.396 Base-Backbone interact. energy: -0.769 local terms energy: -114.366672 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -616.303641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.303641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.507151 (E_RNA) where: Base-Base interactions energy: -442.940 where: short stacking energy: -171.581 Base-Backbone interact. energy: -0.003 local terms energy: -173.613265 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -599.775974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980661 (E_RNA) where: Base-Base interactions energy: -443.264 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.305 local terms energy: -156.411642 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -50.370 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: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -582.669339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.669339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.807597 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.335 local terms energy: -157.282890 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -48.824 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -592.020747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.020747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.084370 (E_RNA) where: Base-Base interactions energy: -433.605 where: short stacking energy: -164.541 Base-Backbone interact. energy: -0.003 local terms energy: -158.475838 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -49.494 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: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -576.749909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.749909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.837790 (E_RNA) where: Base-Base interactions energy: -424.959 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.001 local terms energy: -151.878246 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -574.907997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.907997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.376157 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.005 local terms energy: -145.787376 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -50.579 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: 6 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -494.367474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.367474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.098224 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -145.871 Base-Backbone interact. energy: 2.171 local terms energy: -123.194492 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -511.844614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.844614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.660612 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -141.187 Base-Backbone interact. energy: -0.142 local terms energy: -132.823165 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -493.785319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.785319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.263090 (E_RNA) where: Base-Base interactions energy: -369.348 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.022 local terms energy: -125.892848 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -421.186461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.186461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.782136 (E_RNA) where: Base-Base interactions energy: -321.133 where: short stacking energy: -111.164 Base-Backbone interact. energy: 0.012 local terms energy: -105.004717 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -601.754605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.754605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013597 (E_RNA) where: Base-Base interactions energy: -435.042 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.042 local terms energy: -166.929360 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -598.419878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.813745 (E_RNA) where: Base-Base interactions energy: -438.837 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.004 local terms energy: -159.972253 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -583.110413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.211146 (E_RNA) where: Base-Base interactions energy: -433.539 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.003 local terms energy: -149.669555 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -586.222684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.222684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.721579 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -167.588 Base-Backbone interact. energy: -0.000 local terms energy: -156.430129 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.978 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -581.920753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.920753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.073274 (E_RNA) where: Base-Base interactions energy: -429.663 where: short stacking energy: -165.487 Base-Backbone interact. energy: -0.001 local terms energy: -152.409867 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -569.534082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.036126 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -164.629 Base-Backbone interact. energy: 0.574 local terms energy: -154.465299 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -520.206051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.206051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.684925 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -138.736 Base-Backbone interact. energy: -0.087 local terms energy: -140.986129 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -510.273280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.273280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.504305 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.395 local terms energy: -131.046121 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -490.708087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.708087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.395678 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -132.439 Base-Backbone interact. energy: 0.300 local terms energy: -120.885048 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -401.884211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.884211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.619502 (E_RNA) where: Base-Base interactions energy: -297.585 where: short stacking energy: -107.743 Base-Backbone interact. energy: 0.544 local terms energy: -113.051339 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -33.064 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -608.751126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.751126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.206369 (E_RNA) where: Base-Base interactions energy: -443.739 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.047 local terms energy: -165.420315 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -596.770941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.282872 (E_RNA) where: Base-Base interactions energy: -440.899 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.000 local terms energy: -156.383312 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -51.184 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -606.630939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719351 (E_RNA) where: Base-Base interactions energy: -435.810 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.007 local terms energy: -171.094983 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -52.112 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.550068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.550068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.796153 (E_RNA) where: Base-Base interactions energy: -433.501 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.240 local terms energy: -154.055382 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -46.866 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -579.696602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.696602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.124716 (E_RNA) where: Base-Base interactions energy: -427.837 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.000 local terms energy: -152.287533 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -536.141527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.936351 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -144.448 Base-Backbone interact. energy: 0.755 local terms energy: -140.584004 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -39.391 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -560.443369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.443369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652370 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.620 local terms energy: -146.609834 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -484.867014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.867014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.762004 (E_RNA) where: Base-Base interactions energy: -353.534 where: short stacking energy: -129.696 Base-Backbone interact. energy: 1.410 local terms energy: -137.637830 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -504.738576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.738576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.230537 (E_RNA) where: Base-Base interactions energy: -374.161 where: short stacking energy: -137.383 Base-Backbone interact. energy: 2.048 local terms energy: -136.117012 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -408.787435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.787435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.331005 (E_RNA) where: Base-Base interactions energy: -299.495 where: short stacking energy: -107.368 Base-Backbone interact. energy: 1.597 local terms energy: -117.653783 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -607.860389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.912778 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.005 local terms energy: -162.874657 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -599.871166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.031983 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -174.536 Base-Backbone interact. energy: -0.166 local terms energy: -161.136857 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -51.629 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: 290 Temperature: 1.000000 Total energy: -596.097659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.097659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574174 (E_RNA) where: Base-Base interactions energy: -429.971 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.000 local terms energy: -166.602996 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -49.249 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: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -582.031490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.031490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324038 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.211 local terms energy: -157.878637 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -50.382 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: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -575.540645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.540645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846453 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.127 local terms energy: -158.191676 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -48.334 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: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -526.717834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.717834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.056022 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -143.386 Base-Backbone interact. energy: 5.472 local terms energy: -144.843428 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -564.979184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.395074 (E_RNA) where: Base-Base interactions energy: -412.466 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.003 local terms energy: -153.253059 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -487.538183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.536243 (E_RNA) where: Base-Base interactions energy: -371.614 where: short stacking energy: -140.661 Base-Backbone interact. energy: -0.064 local terms energy: -118.858582 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -478.462474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.493840 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -137.394 Base-Backbone interact. energy: -0.153 local terms energy: -119.534664 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 8.031 (S_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: 290 Temperature: 1.350000 Total energy: -455.552822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.552822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.503552 (E_RNA) where: Base-Base interactions energy: -351.467 where: short stacking energy: -132.259 Base-Backbone interact. energy: 0.269 local terms energy: -107.305663 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -608.448723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.448723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614878 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.001 local terms energy: -168.234054 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -52.764 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: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -600.174936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.174936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213519 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.239 local terms energy: -168.405469 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -36.666 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -600.268922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.714218 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -170.984 Base-Backbone interact. energy: -0.078 local terms energy: -165.322054 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.534 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: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -585.458409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.458409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756895 (E_RNA) where: Base-Base interactions energy: -426.813 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.000 local terms energy: -158.943717 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -574.097599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.097599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312966 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.013 local terms energy: -150.891930 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.210 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -569.480841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.480841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.905071 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -155.046 Base-Backbone interact. energy: 0.890 local terms energy: -156.286840 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -527.724021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.335968 (E_RNA) where: Base-Base interactions energy: -386.375 where: short stacking energy: -142.015 Base-Backbone interact. energy: 1.592 local terms energy: -143.552586 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -491.282299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.282299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.136973 (E_RNA) where: Base-Base interactions energy: -372.362 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.624 local terms energy: -124.150761 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -481.440801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.440801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513785 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -135.035 Base-Backbone interact. energy: 1.482 local terms energy: -128.409210 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 7.073 (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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -486.040392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.040392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.197374 (E_RNA) where: Base-Base interactions energy: -372.250 where: short stacking energy: -129.847 Base-Backbone interact. energy: 5.894 local terms energy: -119.841629 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.958757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.958757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.013147 (E_RNA) where: Base-Base interactions energy: -443.042 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.001 local terms energy: -166.969783 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -51.570 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -604.660424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.660424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.889695 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -170.570 Base-Backbone interact. energy: -0.001 local terms energy: -166.983779 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -598.425215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.640308 (E_RNA) where: Base-Base interactions energy: -440.160 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.009 local terms energy: -158.470509 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -581.558479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.587093 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.008 local terms energy: -151.146429 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -572.068020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.068020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.918292 (E_RNA) where: Base-Base interactions energy: -421.033 where: short stacking energy: -157.583 Base-Backbone interact. energy: 0.285 local terms energy: -152.569553 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -566.097431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.097431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.552808 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.124 local terms energy: -148.642665 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -510.426506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.426506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.454831 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -140.169 Base-Backbone interact. energy: 0.198 local terms energy: -127.807573 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -506.579794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.579794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.409210 (E_RNA) where: Base-Base interactions energy: -381.756 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.038 local terms energy: -125.624406 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -482.694214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.694214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.601863 (E_RNA) where: Base-Base interactions energy: -355.850 where: short stacking energy: -127.113 Base-Backbone interact. energy: 0.140 local terms energy: -127.891688 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -32.565 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -487.362829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.362829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911792 (E_RNA) where: Base-Base interactions energy: -364.933 where: short stacking energy: -137.565 Base-Backbone interact. energy: 0.177 local terms energy: -128.155571 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 5.549 (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: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -600.934722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.934722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.020620 (E_RNA) where: Base-Base interactions energy: -439.925 where: short stacking energy: -171.173 Base-Backbone interact. energy: -0.002 local terms energy: -161.093165 where: bonds (distance) C4'-P energy: -33.119 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.810 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: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -600.375274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.375274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.490143 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -170.434 Base-Backbone interact. energy: -0.000 local terms energy: -168.545110 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -595.674932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.674932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.169015 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.001 local terms energy: -165.164904 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -581.729213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133524 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.003 local terms energy: -157.468393 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -578.263583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601255 (E_RNA) where: Base-Base interactions energy: -422.051 where: short stacking energy: -156.871 Base-Backbone interact. energy: 0.027 local terms energy: -156.578169 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.346 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -568.164316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.164316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440649 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.018 local terms energy: -145.941738 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -48.325 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: 293 Temperature: 1.200000 Total energy: -509.681707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.681707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.245686 (E_RNA) where: Base-Base interactions energy: -381.126 where: short stacking energy: -139.304 Base-Backbone interact. energy: -0.064 local terms energy: -130.055556 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -492.926995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.926995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.467230 (E_RNA) where: Base-Base interactions energy: -372.915 where: short stacking energy: -132.391 Base-Backbone interact. energy: -0.770 local terms energy: -124.782951 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 5.540 (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: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -493.856611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.856611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.793736 (E_RNA) where: Base-Base interactions energy: -362.310 where: short stacking energy: -135.351 Base-Backbone interact. energy: 1.497 local terms energy: -136.980247 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -481.102044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.914165 (E_RNA) where: Base-Base interactions energy: -365.177 where: short stacking energy: -139.853 Base-Backbone interact. energy: -0.752 local terms energy: -121.984655 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 6.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -602.346568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714307 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.157 local terms energy: -159.736086 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -601.876092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.876092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895426 (E_RNA) where: Base-Base interactions energy: -444.224 where: short stacking energy: -172.490 Base-Backbone interact. energy: -0.001 local terms energy: -157.669919 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -600.233420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361391 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -169.356 Base-Backbone interact. energy: -0.007 local terms energy: -162.654983 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.829 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -589.785359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.055706 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -173.411 Base-Backbone interact. energy: -0.001 local terms energy: -154.695845 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -591.508970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.508970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.844751 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.000 local terms energy: -160.817067 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.987 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -559.960119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.960119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.853957 (E_RNA) where: Base-Base interactions energy: -411.962 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.001 local terms energy: -148.891147 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -517.283020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.283020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.934910 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -138.255 Base-Backbone interact. energy: 0.352 local terms energy: -128.483446 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -35.082 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: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -506.463054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.463054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.269663 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -136.672 Base-Backbone interact. energy: 0.008 local terms energy: -129.388452 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -499.300303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.300303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950486 (E_RNA) where: Base-Base interactions energy: -359.078 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.095 local terms energy: -144.777490 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -485.904210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.904210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.691968 (E_RNA) where: Base-Base interactions energy: -360.971 where: short stacking energy: -126.230 Base-Backbone interact. energy: 0.934 local terms energy: -129.654660 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -610.790886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.790886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.889784 (E_RNA) where: Base-Base interactions energy: -443.343 where: short stacking energy: -177.851 Base-Backbone interact. energy: -0.016 local terms energy: -167.530757 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -51.343 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: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -595.249924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.249924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374090 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.420 local terms energy: -163.484449 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -593.545706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.803661 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.001 local terms energy: -162.272814 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -594.043861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.043861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.287007 (E_RNA) where: Base-Base interactions energy: -430.616 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.001 local terms energy: -163.669759 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -586.149464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.149464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.283449 (E_RNA) where: Base-Base interactions energy: -427.726 where: short stacking energy: -167.044 Base-Backbone interact. energy: -0.011 local terms energy: -159.546174 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -568.213539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.493711 (E_RNA) where: Base-Base interactions energy: -421.935 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.001 local terms energy: -146.557364 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -504.521456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.521456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.709805 (E_RNA) where: Base-Base interactions energy: -382.502 where: short stacking energy: -139.588 Base-Backbone interact. energy: 0.646 local terms energy: -125.853841 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 3.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -506.869905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.869905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.420209 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -142.370 Base-Backbone interact. energy: -1.199 local terms energy: -132.140252 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -513.887568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.887568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.144050 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -140.566 Base-Backbone interact. energy: 0.940 local terms energy: -127.238879 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -478.165675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.165675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.527056 (E_RNA) where: Base-Base interactions energy: -346.020 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.150 local terms energy: -134.357285 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -35.956 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -601.941175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.941175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.087929 (E_RNA) where: Base-Base interactions energy: -436.095 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.003 local terms energy: -165.990353 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -594.499837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.499837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.879101 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -174.552 Base-Backbone interact. energy: -0.007 local terms energy: -161.078825 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -593.207777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.207777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.521695 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.041 local terms energy: -157.727645 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.597 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -586.833573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246418 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.002 local terms energy: -159.677466 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -581.238208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.238208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703975 (E_RNA) where: Base-Base interactions energy: -432.125 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.001 local terms energy: -149.578107 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.236 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -566.895621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.895621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.266145 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.002 local terms energy: -149.834010 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -508.486264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.486264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.725052 (E_RNA) where: Base-Base interactions energy: -375.265 where: short stacking energy: -139.748 Base-Backbone interact. energy: -0.587 local terms energy: -136.873142 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -41.780 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: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -504.853261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.853261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.310642 (E_RNA) where: Base-Base interactions energy: -382.968 where: short stacking energy: -144.663 Base-Backbone interact. energy: 0.837 local terms energy: -125.179770 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -483.468475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.468475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.423994 (E_RNA) where: Base-Base interactions energy: -357.685 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.054 local terms energy: -128.685264 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -461.083488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.083488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.015479 (E_RNA) where: Base-Base interactions energy: -347.731 where: short stacking energy: -133.972 Base-Backbone interact. energy: -0.970 local terms energy: -118.313830 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -37.756 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -609.690911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.690911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.819908 (E_RNA) where: Base-Base interactions energy: -441.131 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.002 local terms energy: -169.364084 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.314550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.369211 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.018 local terms energy: -167.864309 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -51.655 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -597.871029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.484420 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -167.258 Base-Backbone interact. energy: -0.000 local terms energy: -172.677643 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -583.162101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.426511 (E_RNA) where: Base-Base interactions energy: -430.565 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.003 local terms energy: -152.858866 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -48.985 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: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -580.478982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.855679 (E_RNA) where: Base-Base interactions energy: -429.035 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.003 local terms energy: -151.818165 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -48.309 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: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -566.742701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.742701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.118506 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.001 local terms energy: -144.121556 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -513.156646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.156646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.721069 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -144.463 Base-Backbone interact. energy: 0.280 local terms energy: -126.888357 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -503.246185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.309529 (E_RNA) where: Base-Base interactions energy: -382.263 where: short stacking energy: -138.451 Base-Backbone interact. energy: 0.147 local terms energy: -122.194125 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -500.403881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.651218 (E_RNA) where: Base-Base interactions energy: -383.354 where: short stacking energy: -143.395 Base-Backbone interact. energy: 1.584 local terms energy: -119.881308 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -472.532352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.532352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.792527 (E_RNA) where: Base-Base interactions energy: -345.443 where: short stacking energy: -131.307 Base-Backbone interact. energy: 1.111 local terms energy: -130.460621 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -600.867791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.867791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.121536 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -171.095 Base-Backbone interact. energy: -0.027 local terms energy: -161.520776 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.436 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: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -592.155970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.155970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.350782 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.002 local terms energy: -153.204537 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.393 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.067335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.067335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.289849 (E_RNA) where: Base-Base interactions energy: -429.801 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.241 local terms energy: -160.247611 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.591 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -589.129299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517570 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.174 local terms energy: -161.412674 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -50.877 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: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -580.219330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.545760 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.000 local terms energy: -152.339028 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -47.994 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: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -573.638431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.638431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.943653 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.012 local terms energy: -147.592311 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -513.539582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.539582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.818124 (E_RNA) where: Base-Base interactions energy: -369.609 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.970 local terms energy: -144.238901 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -507.507599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.507599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.301383 (E_RNA) where: Base-Base interactions energy: -378.827 where: short stacking energy: -141.834 Base-Backbone interact. energy: -2.036 local terms energy: -128.438574 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -504.252935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.252935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.715550 (E_RNA) where: Base-Base interactions energy: -372.163 where: short stacking energy: -131.539 Base-Backbone interact. energy: 0.406 local terms energy: -132.959111 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -483.975872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.975872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.237626 (E_RNA) where: Base-Base interactions energy: -357.555 where: short stacking energy: -132.985 Base-Backbone interact. energy: -0.553 local terms energy: -127.129783 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -601.738023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.738023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869137 (E_RNA) where: Base-Base interactions energy: -446.470 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.004 local terms energy: -155.394747 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -50.117 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -603.845220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.845220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.990323 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.891842 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.145 (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: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -587.974447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.974447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272823 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.123 local terms energy: -156.202371 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -588.724799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148346 (E_RNA) where: Base-Base interactions energy: -426.346 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.166 local terms energy: -162.636800 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.287 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: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -578.009613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.009613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320966 (E_RNA) where: Base-Base interactions energy: -431.361 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.002 local terms energy: -146.957843 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -49.707 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: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -567.116916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.116916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.435895 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.001 local terms energy: -148.443827 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -521.157561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.157561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.619355 (E_RNA) where: Base-Base interactions energy: -391.392 where: short stacking energy: -143.763 Base-Backbone interact. energy: 1.944 local terms energy: -132.171402 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -509.259456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.259456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.910299 (E_RNA) where: Base-Base interactions energy: -384.986 where: short stacking energy: -145.029 Base-Backbone interact. energy: 1.622 local terms energy: -126.546135 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -37.778 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: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -492.973692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.973692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.065738 (E_RNA) where: Base-Base interactions energy: -370.400 where: short stacking energy: -133.975 Base-Backbone interact. energy: 1.309 local terms energy: -125.974266 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -473.609053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.609053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.326485 (E_RNA) where: Base-Base interactions energy: -354.539 where: short stacking energy: -137.197 Base-Backbone interact. energy: -0.294 local terms energy: -120.494081 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -606.299088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.299088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.899528 (E_RNA) where: Base-Base interactions energy: -433.210 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.177 local terms energy: -173.512042 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -52.146 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -598.187709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.187709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367067 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.001 local terms energy: -160.715001 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -37.262 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -593.888399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.888399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.926624 (E_RNA) where: Base-Base interactions energy: -442.205 where: short stacking energy: -169.821 Base-Backbone interact. energy: -0.517 local terms energy: -151.203939 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.780 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -593.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.428305 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -164.159 Base-Backbone interact. energy: -0.006 local terms energy: -160.111804 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -52.388 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: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -574.142729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504977 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.240 local terms energy: -148.910385 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.019 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: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -564.280694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.280694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.662420 (E_RNA) where: Base-Base interactions energy: -419.614 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.001 local terms energy: -145.047377 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -516.191366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.191366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.502703 (E_RNA) where: Base-Base interactions energy: -374.162 where: short stacking energy: -133.886 Base-Backbone interact. energy: 0.056 local terms energy: -146.396540 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 4.311 (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: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -515.089413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.673649 (E_RNA) where: Base-Base interactions energy: -384.614 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.507 local terms energy: -130.552630 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -42.381 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: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -489.675249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.675249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.838429 (E_RNA) where: Base-Base interactions energy: -370.130 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.601 local terms energy: -128.825693 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.719 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -465.827805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.827805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.663816 (E_RNA) where: Base-Base interactions energy: -348.434 where: short stacking energy: -130.184 Base-Backbone interact. energy: 5.244 local terms energy: -125.474092 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -608.608560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.608560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.723011 (E_RNA) where: Base-Base interactions energy: -449.920 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.019 local terms energy: -159.048312 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -595.152974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.152974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.248240 (E_RNA) where: Base-Base interactions energy: -436.942 where: short stacking energy: -169.008 Base-Backbone interact. energy: -0.004 local terms energy: -158.624672 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -51.467 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -594.811172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.811172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.065459 (E_RNA) where: Base-Base interactions energy: -439.709 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.004 local terms energy: -155.352156 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -585.122488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291884 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.156 local terms energy: -150.468533 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.370 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: 301 Temperature: 1.100000 Total energy: -563.975290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.668339 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.001 local terms energy: -152.636465 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -559.618968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.618968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.272309 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.576 local terms energy: -145.769169 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.844 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: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -515.745595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.745595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.459758 (E_RNA) where: Base-Base interactions energy: -371.052 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.330 local terms energy: -145.077175 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -514.162573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.162573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.737757 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -125.437 Base-Backbone interact. energy: -1.550 local terms energy: -146.164733 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -493.123357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.123357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.183506 (E_RNA) where: Base-Base interactions energy: -356.402 where: short stacking energy: -134.558 Base-Backbone interact. energy: -0.465 local terms energy: -139.316679 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -478.830074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.830074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.950167 (E_RNA) where: Base-Base interactions energy: -365.920 where: short stacking energy: -131.151 Base-Backbone interact. energy: 0.409 local terms energy: -114.438354 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.438496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.836060 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -171.655 Base-Backbone interact. energy: -0.082 local terms energy: -165.460475 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -48.834 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: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -595.123150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361175 (E_RNA) where: Base-Base interactions energy: -434.695 where: short stacking energy: -171.671 Base-Backbone interact. energy: -0.001 local terms energy: -161.172465 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -589.041169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.041169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297205 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.281 local terms energy: -161.921816 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -585.085401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.125156 (E_RNA) where: Base-Base interactions energy: -431.159 where: short stacking energy: -170.598 Base-Backbone interact. energy: -0.009 local terms energy: -153.957045 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -576.142105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.142105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.690965 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.125 local terms energy: -156.058059 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -561.536350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.536350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769096 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.002 local terms energy: -144.037275 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -527.930480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.930480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.018343 (E_RNA) where: Base-Base interactions energy: -384.030 where: short stacking energy: -133.172 Base-Backbone interact. energy: -1.416 local terms energy: -144.572919 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -522.283374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.283374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.788642 (E_RNA) where: Base-Base interactions energy: -384.175 where: short stacking energy: -135.306 Base-Backbone interact. energy: 2.591 local terms energy: -143.204755 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 2.505 (S_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: 302 Temperature: 1.300000 Total energy: -489.426267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.426267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.511676 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -127.597 Base-Backbone interact. energy: 1.597 local terms energy: -132.682020 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -468.219306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.219306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.262801 (E_RNA) where: Base-Base interactions energy: -338.736 where: short stacking energy: -127.242 Base-Backbone interact. energy: 0.533 local terms energy: -132.059591 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -607.977831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.977831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.073277 (E_RNA) where: Base-Base interactions energy: -443.651 where: short stacking energy: -171.856 Base-Backbone interact. energy: -0.157 local terms energy: -164.265844 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -594.874467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.874467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.340691 (E_RNA) where: Base-Base interactions energy: -426.280 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.000 local terms energy: -169.060121 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -28.099 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.905617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.905617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.086474 (E_RNA) where: Base-Base interactions energy: -431.705 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.003 local terms energy: -159.379071 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -583.779703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.779703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033920 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -168.564 Base-Backbone interact. energy: -0.001 local terms energy: -158.306530 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -569.753631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.753631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284263 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.001 local terms energy: -150.245681 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.275 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -579.208993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.479255 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.631 local terms energy: -153.059426 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -522.624312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.624312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.046938 (E_RNA) where: Base-Base interactions energy: -387.772 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.411 local terms energy: -135.864003 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -40.692 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -517.333580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.333580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.413852 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -141.952 Base-Backbone interact. energy: 0.614 local terms energy: -147.020226 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 4.080 (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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -466.950314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.950314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428246 (E_RNA) where: Base-Base interactions energy: -346.331 where: short stacking energy: -124.780 Base-Backbone interact. energy: 0.627 local terms energy: -126.724658 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 5.478 (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: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -464.240987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.240987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.513989 (E_RNA) where: Base-Base interactions energy: -355.679 where: short stacking energy: -131.923 Base-Backbone interact. energy: -0.296 local terms energy: -111.005104 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.259570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.259570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.296163 (E_RNA) where: Base-Base interactions energy: -444.192 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.499 local terms energy: -165.604426 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -594.574522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.574522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.679238 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.001 local terms energy: -153.474850 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -585.216491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.569935 (E_RNA) where: Base-Base interactions energy: -427.076 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.065 local terms energy: -158.580454 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -584.385850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.385850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.675804 (E_RNA) where: Base-Base interactions energy: -431.612 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.003 local terms energy: -153.060974 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -579.950074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.950074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248282 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.000 local terms energy: -157.379882 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.297 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: 304 Temperature: 1.150000 Total energy: -572.793084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.793084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.815014 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.001 local terms energy: -148.025231 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -526.291879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.291879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.114644 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.098 local terms energy: -134.343375 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -504.871219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677317 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -139.264 Base-Backbone interact. energy: 0.683 local terms energy: -132.564804 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -483.288742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.288742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.166193 (E_RNA) where: Base-Base interactions energy: -359.013 where: short stacking energy: -140.319 Base-Backbone interact. energy: -0.050 local terms energy: -130.177806 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -475.113486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.113486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.849212 (E_RNA) where: Base-Base interactions energy: -346.390 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.812 local terms energy: -130.647608 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -608.926743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.926743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.025835 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -173.346 Base-Backbone interact. energy: -0.530 local terms energy: -167.423282 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -592.070832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.070832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185892 (E_RNA) where: Base-Base interactions energy: -438.344 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.001 local terms energy: -154.194813 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -588.332433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.332433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807445 (E_RNA) where: Base-Base interactions energy: -428.245 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.003 local terms energy: -160.558640 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -593.315596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.586687 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -170.546 Base-Backbone interact. energy: -0.001 local terms energy: -158.465922 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -578.522755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.522755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829016 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -156.643 Base-Backbone interact. energy: 1.198 local terms energy: -164.715083 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -49.696 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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -572.901052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.007155 (E_RNA) where: Base-Base interactions energy: -423.120 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.000 local terms energy: -149.886976 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -519.697895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.697895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.251510 (E_RNA) where: Base-Base interactions energy: -385.072 where: short stacking energy: -144.920 Base-Backbone interact. energy: 1.450 local terms energy: -138.630410 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -40.795 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -515.901331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.901331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.626365 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.101 local terms energy: -145.807688 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -514.072619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.072619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.086506 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -143.404 Base-Backbone interact. energy: 0.653 local terms energy: -130.435519 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -24.089 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -466.111548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.111548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.334473 (E_RNA) where: Base-Base interactions energy: -349.623 where: short stacking energy: -126.260 Base-Backbone interact. energy: 4.305 local terms energy: -122.016516 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.611 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: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -596.800628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.800628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.150744 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -167.838 Base-Backbone interact. energy: -0.478 local terms energy: -159.503958 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.615 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -602.468631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.468631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740922 (E_RNA) where: Base-Base interactions energy: -440.474 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.001 local terms energy: -162.265979 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -603.466596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.466596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.591280 (E_RNA) where: Base-Base interactions energy: -438.925 where: short stacking energy: -169.482 Base-Backbone interact. energy: -0.003 local terms energy: -164.664057 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.713 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: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -578.913489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.913489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196035 (E_RNA) where: Base-Base interactions energy: -421.382 where: short stacking energy: -165.774 Base-Backbone interact. energy: -0.172 local terms energy: -157.641916 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -48.378 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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -575.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113201 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.005 local terms energy: -156.872661 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -548.857903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.340548 (E_RNA) where: Base-Base interactions energy: -407.360 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.162 local terms energy: -141.818342 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -508.056754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.056754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.172362 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -138.981 Base-Backbone interact. energy: 0.434 local terms energy: -136.603441 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -42.699 Dist. restrs. and SS energy: 3.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -508.555150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.555150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.854604 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -149.137 Base-Backbone interact. energy: 1.340 local terms energy: -123.995017 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -489.167047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.167047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.091276 (E_RNA) where: Base-Base interactions energy: -360.700 where: short stacking energy: -130.106 Base-Backbone interact. energy: -0.376 local terms energy: -129.015140 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -38.147 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -515.332827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.332827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.116543 (E_RNA) where: Base-Base interactions energy: -377.315 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.786 local terms energy: -139.015593 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -40.408 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: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -600.242548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377695 (E_RNA) where: Base-Base interactions energy: -440.757 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.012 local terms energy: -159.992169 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -604.455017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966821 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.239 local terms energy: -166.596652 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.587 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: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -584.266327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.266327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.616202 (E_RNA) where: Base-Base interactions energy: -430.684 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.001 local terms energy: -155.784509 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -570.404559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.552029 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.002 local terms energy: -150.448362 where: bonds (distance) C4'-P energy: -32.916 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.147 (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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -577.076693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.076693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.381051 (E_RNA) where: Base-Base interactions energy: -417.864 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.575 local terms energy: -158.942256 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -49.465 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -563.714576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.982540 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.002 local terms energy: -150.652058 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.131 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: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -505.843793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.843793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.369627 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -130.111 Base-Backbone interact. energy: 1.789 local terms energy: -146.403099 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -543.472318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.472318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964828 (E_RNA) where: Base-Base interactions energy: -398.464 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.018 local terms energy: -145.483179 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -488.904708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.904708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.757466 (E_RNA) where: Base-Base interactions energy: -370.183 where: short stacking energy: -134.002 Base-Backbone interact. energy: 0.622 local terms energy: -120.196319 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -491.883006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.883006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.536286 (E_RNA) where: Base-Base interactions energy: -361.196 where: short stacking energy: -138.001 Base-Backbone interact. energy: 0.043 local terms energy: -132.383139 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -40.049 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -606.988228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.988228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.268426 (E_RNA) where: Base-Base interactions energy: -439.327 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.001 local terms energy: -167.940036 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -593.518813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.518813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777965 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.003 local terms energy: -166.214200 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -584.420887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.420887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.903716 (E_RNA) where: Base-Base interactions energy: -428.845 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.240 local terms energy: -157.096254 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -585.768131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.768131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.987079 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.044 local terms energy: -149.657158 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -573.266818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.865532 (E_RNA) where: Base-Base interactions energy: -428.534 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.001 local terms energy: -145.330628 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -571.455067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.455067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763551 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.001 local terms energy: -144.797005 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -48.691 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: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -567.052471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.052471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.378886 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.160 local terms energy: -146.039208 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -505.121304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.121304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.405728 (E_RNA) where: Base-Base interactions energy: -381.237 where: short stacking energy: -138.820 Base-Backbone interact. energy: 0.058 local terms energy: -130.227129 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -481.002911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.002911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.595547 (E_RNA) where: Base-Base interactions energy: -366.729 where: short stacking energy: -133.168 Base-Backbone interact. energy: -0.667 local terms energy: -115.547174 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -468.608310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.608310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.853118 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -117.963 Base-Backbone interact. energy: 0.491 local terms energy: -126.476932 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -604.397066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.397066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.602532 (E_RNA) where: Base-Base interactions energy: -434.494 where: short stacking energy: -165.663 Base-Backbone interact. energy: -0.010 local terms energy: -170.097903 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -603.204659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.204659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.379109 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.000 local terms energy: -169.175927 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -52.109 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -583.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.689625 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -162.270 Base-Backbone interact. energy: -0.007 local terms energy: -161.872373 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -579.363483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.363483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.608701 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -165.157 Base-Backbone interact. energy: -0.212 local terms energy: -154.464956 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -580.498635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648301 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.005 local terms energy: -155.567067 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -563.394742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595125 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.130 local terms energy: -145.642131 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -560.758451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.758451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376563 (E_RNA) where: Base-Base interactions energy: -409.947 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.412 local terms energy: -151.016756 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -46.758 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: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -507.577018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.577018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.079466 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -138.303 Base-Backbone interact. energy: -2.163 local terms energy: -125.949331 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -38.524 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -497.195250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.195250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.198719 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.191 local terms energy: -124.750271 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -473.091506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.091506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.467794 (E_RNA) where: Base-Base interactions energy: -352.248 where: short stacking energy: -130.896 Base-Backbone interact. energy: -0.089 local terms energy: -123.130820 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -609.948895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.948895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.273869 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -169.300 Base-Backbone interact. energy: -0.000 local terms energy: -170.660235 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -51.325 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -596.489818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.489818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691230 (E_RNA) where: Base-Base interactions energy: -435.367 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.003 local terms energy: -161.321502 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.823 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -583.755166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893193 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.004 local terms energy: -154.233776 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -582.618356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.618356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.785202 (E_RNA) where: Base-Base interactions energy: -428.691 where: short stacking energy: -163.159 Base-Backbone interact. energy: 0.841 local terms energy: -154.935652 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -576.965761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.965761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.166785 (E_RNA) where: Base-Base interactions energy: -426.477 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.001 local terms energy: -150.689349 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -49.550 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: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -578.110893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.110893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678627 (E_RNA) where: Base-Base interactions energy: -418.625 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.003 local terms energy: -160.050907 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -581.058632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.058632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411141 (E_RNA) where: Base-Base interactions energy: -425.999 where: short stacking energy: -165.256 Base-Backbone interact. energy: -0.001 local terms energy: -155.411322 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.562 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: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -508.690154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.678565 (E_RNA) where: Base-Base interactions energy: -371.538 where: short stacking energy: -139.396 Base-Backbone interact. energy: 1.058 local terms energy: -139.198377 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -504.378127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.378127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.003977 (E_RNA) where: Base-Base interactions energy: -360.653 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.795 local terms energy: -144.633062 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -501.844109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.844109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.765881 (E_RNA) where: Base-Base interactions energy: -384.417 where: short stacking energy: -144.422 Base-Backbone interact. energy: 3.757 local terms energy: -123.105757 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -609.779665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.779665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978999 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -176.265 Base-Backbone interact. energy: -0.001 local terms energy: -164.199723 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -602.892311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.892311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.402132 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.213 local terms energy: -168.725829 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -51.409 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: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -581.008730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.008730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277294 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.001 local terms energy: -157.194367 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -587.348081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.348081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592106 (E_RNA) where: Base-Base interactions energy: -432.186 where: short stacking energy: -165.403 Base-Backbone interact. energy: -0.002 local terms energy: -155.404361 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.079 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: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -579.459073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.459073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.914661 (E_RNA) where: Base-Base interactions energy: -419.999 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.005 local terms energy: -159.910493 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -50.827 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -569.020136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.177124 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.517 local terms energy: -144.252530 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -48.809 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: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -567.890809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945903 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.002 local terms energy: -149.846671 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -522.600306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.904431 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -136.704 Base-Backbone interact. energy: 2.782 local terms energy: -144.588727 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -498.994689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.676506 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -136.901 Base-Backbone interact. energy: 0.284 local terms energy: -130.563236 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -477.432091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.432091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.096201 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -133.694 Base-Backbone interact. energy: 2.432 local terms energy: -119.497687 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -606.002499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.002499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.339196 (E_RNA) where: Base-Base interactions energy: -442.073 where: short stacking energy: -173.597 Base-Backbone interact. energy: -0.887 local terms energy: -163.379134 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -49.620 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -604.485466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.485466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.654825 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.243 local terms energy: -165.288935 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -600.202420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.202420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.299190 (E_RNA) where: Base-Base interactions energy: -437.918 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.922 local terms energy: -161.459328 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -578.289225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.289225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.499773 (E_RNA) where: Base-Base interactions energy: -427.444 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.814 local terms energy: -150.241428 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -572.610851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.610851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743527 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.000 local terms energy: -144.137743 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -578.045428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.045428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.133380 (E_RNA) where: Base-Base interactions energy: -430.195 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.211 local terms energy: -147.727208 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -574.536865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163796 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -160.711 Base-Backbone interact. energy: -0.124 local terms energy: -156.799289 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -51.142 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -507.283373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.635971 (E_RNA) where: Base-Base interactions energy: -383.971 where: short stacking energy: -143.288 Base-Backbone interact. energy: -0.441 local terms energy: -126.224474 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -500.210372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.210372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.672422 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -132.136 Base-Backbone interact. energy: 1.976 local terms energy: -120.094491 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -481.767872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.767872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.287545 (E_RNA) where: Base-Base interactions energy: -353.721 where: short stacking energy: -132.293 Base-Backbone interact. energy: -0.224 local terms energy: -129.440961 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 1.520 (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: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -598.206334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.206334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440262 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.050 local terms energy: -160.305670 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -596.605384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.822035 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.000 local terms energy: -164.447749 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -598.512398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761473 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.002 local terms energy: -157.118278 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -51.433 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: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -577.183950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395266 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.003 local terms energy: -148.730544 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -576.171393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.171393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364499 (E_RNA) where: Base-Base interactions energy: -426.187 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.005 local terms energy: -150.172493 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -47.928 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: 313 Temperature: 1.150000 Total energy: -576.725637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948718 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.123 local terms energy: -160.322512 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -563.369035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.369035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.656360 (E_RNA) where: Base-Base interactions energy: -421.427 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.157 local terms energy: -142.286099 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -521.178404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.178404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.827557 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -145.695 Base-Backbone interact. energy: 0.046 local terms energy: -129.445719 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -36.498 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -514.592107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.592107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.673447 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -138.038 Base-Backbone interact. energy: 0.194 local terms energy: -130.552924 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -484.252548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.252548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.254464 (E_RNA) where: Base-Base interactions energy: -353.736 where: short stacking energy: -131.161 Base-Backbone interact. energy: -0.357 local terms energy: -132.160788 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -605.289209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032894 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.041 local terms energy: -165.294315 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -601.081323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.155857 (E_RNA) where: Base-Base interactions energy: -437.076 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.002 local terms energy: -164.077556 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -49.894 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: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -597.592863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.592863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.794505 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.000 local terms energy: -166.739836 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -589.246054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.246054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480304 (E_RNA) where: Base-Base interactions energy: -437.138 where: short stacking energy: -171.555 Base-Backbone interact. energy: -0.009 local terms energy: -152.332537 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -577.487536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.487536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.585211 (E_RNA) where: Base-Base interactions energy: -425.796 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.001 local terms energy: -151.788134 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.292 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -580.936476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.936476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.413735 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.574 local terms energy: -159.454451 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -566.515236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711739 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.041 local terms energy: -156.829466 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -521.802822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.802822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.296962 (E_RNA) where: Base-Base interactions energy: -393.140 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.567 local terms energy: -129.589362 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -507.092680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.092680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.470858 (E_RNA) where: Base-Base interactions energy: -380.839 where: short stacking energy: -145.249 Base-Backbone interact. energy: 2.569 local terms energy: -133.200879 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -486.566804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.566804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.961256 (E_RNA) where: Base-Base interactions energy: -359.963 where: short stacking energy: -130.334 Base-Backbone interact. energy: 2.993 local terms energy: -130.991293 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -611.538650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.538650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.660560 (E_RNA) where: Base-Base interactions energy: -445.976 where: short stacking energy: -173.750 Base-Backbone interact. energy: -0.000 local terms energy: -165.684685 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -599.485688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.485688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578933 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -170.928 Base-Backbone interact. energy: -0.001 local terms energy: -163.895576 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -49.940 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: 315 Temperature: 1.000000 Total energy: -598.974318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.974318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165484 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.255 local terms energy: -160.747238 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.693 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -585.565585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.565585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.743234 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.168 local terms energy: -158.786670 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -579.881081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.194257 (E_RNA) where: Base-Base interactions energy: -422.318 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.001 local terms energy: -157.874609 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -579.977509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.211278 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.001 local terms energy: -160.513147 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -564.659088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.659088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.085833 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.124 local terms energy: -149.311783 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -518.831520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.831520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.620840 (E_RNA) where: Base-Base interactions energy: -379.881 where: short stacking energy: -140.330 Base-Backbone interact. energy: -1.262 local terms energy: -141.478349 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -39.934 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: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -501.155381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.155381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.587055 (E_RNA) where: Base-Base interactions energy: -372.092 where: short stacking energy: -129.123 Base-Backbone interact. energy: 1.561 local terms energy: -131.056679 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -488.895900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.895900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.581114 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -135.358 Base-Backbone interact. energy: 0.217 local terms energy: -122.924224 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -605.706278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.706278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.883185 (E_RNA) where: Base-Base interactions energy: -442.583 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.000 local terms energy: -163.299580 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -606.425633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.425633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.495469 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.000 local terms energy: -164.639704 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.062274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525270 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -162.781456 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -50.003 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.203002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.590148 (E_RNA) where: Base-Base interactions energy: -426.379 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.290 local terms energy: -157.920776 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -575.811738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608465 (E_RNA) where: Base-Base interactions energy: -420.860 where: short stacking energy: -161.350 Base-Backbone interact. energy: -0.001 local terms energy: -155.874052 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -567.289125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.289125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.655390 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.239 local terms energy: -147.431420 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -569.453720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.690517 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -155.236 Base-Backbone interact. energy: -0.008 local terms energy: -155.166094 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -504.332837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.332837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.337051 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -140.368 Base-Backbone interact. energy: -0.410 local terms energy: -126.946900 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -499.886414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.886414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.346974 (E_RNA) where: Base-Base interactions energy: -374.186 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.710 local terms energy: -129.450857 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -484.626074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.626074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.253673 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.764 local terms energy: -117.286571 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -37.644 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -602.038111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.038111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.281301 (E_RNA) where: Base-Base interactions energy: -438.632 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.009 local terms energy: -163.640015 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -611.657199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.657199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923216 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.003 local terms energy: -163.603714 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -596.000977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348865 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.289 local terms energy: -168.210565 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -51.793 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: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -586.726667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.726667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978654 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.000 local terms energy: -158.590754 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -559.488603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.488603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839773 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.004 local terms energy: -140.536848 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -569.447668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.447668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.784576 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.001 local terms energy: -139.618206 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -50.149 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: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -566.804624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068873 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.002 local terms energy: -157.445701 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -492.253534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.253534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.984228 (E_RNA) where: Base-Base interactions energy: -375.096 where: short stacking energy: -138.574 Base-Backbone interact. energy: 0.037 local terms energy: -119.925296 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -485.275760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.275760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272520 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -134.096 Base-Backbone interact. energy: 3.687 local terms energy: -116.982129 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -503.962139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.962139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.964983 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -144.008 Base-Backbone interact. energy: -1.268 local terms energy: -130.352221 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -608.621568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.621568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.985311 (E_RNA) where: Base-Base interactions energy: -442.355 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.001 local terms energy: -166.629376 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -605.510002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.510002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528573 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.001 local terms energy: -159.236236 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -596.430450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.430450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.665237 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.001 local terms energy: -159.072327 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -588.589669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.589669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.673336 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.239 local terms energy: -162.635992 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -569.203444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.203444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.671527 (E_RNA) where: Base-Base interactions energy: -413.568 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.004 local terms energy: -156.099749 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -565.517475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047517 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.156 local terms energy: -156.443436 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -48.441 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: 7, replica: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -563.271479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.271479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.573831 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.008 local terms energy: -142.956168 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -495.713659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.713659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215866 (E_RNA) where: Base-Base interactions energy: -367.439 where: short stacking energy: -127.584 Base-Backbone interact. energy: -0.356 local terms energy: -128.420074 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -37.985 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: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -496.154613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.154613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.679125 (E_RNA) where: Base-Base interactions energy: -375.660 where: short stacking energy: -139.435 Base-Backbone interact. energy: 4.626 local terms energy: -127.179936 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -467.813855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.813855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.985114 (E_RNA) where: Base-Base interactions energy: -353.520 where: short stacking energy: -127.624 Base-Backbone interact. energy: 0.175 local terms energy: -115.640347 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -612.021214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.021214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.262720 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -167.666 Base-Backbone interact. energy: -0.001 local terms energy: -169.271683 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -601.190111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.190111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254803 (E_RNA) where: Base-Base interactions energy: -438.537 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.002 local terms energy: -162.716120 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -52.641 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: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -589.602478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.602478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781967 (E_RNA) where: Base-Base interactions energy: -433.137 where: short stacking energy: -166.448 Base-Backbone interact. energy: -0.002 local terms energy: -156.642617 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -49.385 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -593.012570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.012570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.226756 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.001 local terms energy: -160.169118 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.641548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.641548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.167685 (E_RNA) where: Base-Base interactions energy: -422.191 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.001 local terms energy: -152.975892 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.595 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: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -568.526759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.240472 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.002 local terms energy: -148.421889 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.151 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -567.913236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.913236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228540 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.001 local terms energy: -153.923389 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -49.849 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: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -492.281901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.281901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.782162 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -140.248 Base-Backbone interact. energy: 0.960 local terms energy: -130.524674 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -500.492544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.492544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.727414 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -134.579 Base-Backbone interact. energy: 3.524 local terms energy: -134.662449 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -479.916954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.916954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.989387 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -129.500 Base-Backbone interact. energy: 0.130 local terms energy: -131.325470 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -605.584065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.584065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690621 (E_RNA) where: Base-Base interactions energy: -442.009 where: short stacking energy: -171.135 Base-Backbone interact. energy: -0.000 local terms energy: -163.681288 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -52.134 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: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -599.256553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.256553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.399688 (E_RNA) where: Base-Base interactions energy: -442.552 where: short stacking energy: -170.765 Base-Backbone interact. energy: -0.242 local terms energy: -156.606249 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -595.122844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.122844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267568 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.002 local terms energy: -164.823532 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -51.693 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: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -576.676908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908358 (E_RNA) where: Base-Base interactions energy: -426.055 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -150.852636 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -48.887 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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -576.638617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.638617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009539 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.291 local terms energy: -153.309335 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -48.750 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -569.986340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451875 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.006 local terms energy: -153.711405 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -565.175382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.175382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.592507 (E_RNA) where: Base-Base interactions energy: -423.095 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.001 local terms energy: -142.496051 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.854 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -488.936819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.446460 (E_RNA) where: Base-Base interactions energy: -358.966 where: short stacking energy: -131.235 Base-Backbone interact. energy: 0.453 local terms energy: -131.933077 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -482.589951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.589951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.566280 (E_RNA) where: Base-Base interactions energy: -354.008 where: short stacking energy: -137.485 Base-Backbone interact. energy: 2.680 local terms energy: -134.237699 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -473.375681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.375681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.699118 (E_RNA) where: Base-Base interactions energy: -360.863 where: short stacking energy: -129.186 Base-Backbone interact. energy: 0.294 local terms energy: -116.130980 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 3.323 (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: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.785696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.785696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.969651 (E_RNA) where: Base-Base interactions energy: -441.852 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.000 local terms energy: -170.117255 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -604.775966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.973091 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -169.726 Base-Backbone interact. energy: -0.000 local terms energy: -167.028173 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.530786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705606 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -164.000 Base-Backbone interact. energy: -0.004 local terms energy: -158.668062 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -50.900 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -594.260867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.260867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442781 (E_RNA) where: Base-Base interactions energy: -430.712 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.006 local terms energy: -164.104374 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -557.579972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986088 (E_RNA) where: Base-Base interactions energy: -415.257 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.126 local terms energy: -142.602642 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -47.593 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -571.266408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.266408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.640699 (E_RNA) where: Base-Base interactions energy: -427.304 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.239 local terms energy: -144.280196 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -558.279935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.067509 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.014 local terms energy: -146.208115 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.788 (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: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -489.710129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.710129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.025121 (E_RNA) where: Base-Base interactions energy: -368.461 where: short stacking energy: -135.246 Base-Backbone interact. energy: 1.648 local terms energy: -125.211528 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -485.708334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.708334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.572602 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -130.729 Base-Backbone interact. energy: -1.177 local terms energy: -119.715024 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -36.912 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: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -462.053645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.053645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.954090 (E_RNA) where: Base-Base interactions energy: -337.660 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.702 local terms energy: -126.591786 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -604.625161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.625161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.222083 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.000 local terms energy: -162.949122 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -602.063439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.063439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667406 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -168.244 Base-Backbone interact. energy: 0.008 local terms energy: -165.711444 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.222694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.222694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578409 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.232 local terms energy: -168.543960 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -594.502229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.502229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.955403 (E_RNA) where: Base-Base interactions energy: -429.166 where: short stacking energy: -169.727 Base-Backbone interact. energy: -0.000 local terms energy: -166.854100 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -580.691200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.376005 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.124 local terms energy: -155.606696 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -561.769260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.769260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.184281 (E_RNA) where: Base-Base interactions energy: -423.327 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.010 local terms energy: -138.847628 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -46.103 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -563.819901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.819901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.169076 (E_RNA) where: Base-Base interactions energy: -424.306 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.001 local terms energy: -140.309648 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -488.354706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.354706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.323346 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -134.948 Base-Backbone interact. energy: 4.142 local terms energy: -123.414275 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -500.031921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.031921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.798497 (E_RNA) where: Base-Base interactions energy: -363.172 where: short stacking energy: -127.593 Base-Backbone interact. energy: -0.089 local terms energy: -137.537247 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -31.700 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -486.442252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.442252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.453995 (E_RNA) where: Base-Base interactions energy: -368.381 where: short stacking energy: -130.762 Base-Backbone interact. energy: 3.220 local terms energy: -128.293594 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 7.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.203027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.203027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.818641 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.630 local terms energy: -167.503982 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.012247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.012247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.267166 (E_RNA) where: Base-Base interactions energy: -438.934 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.635 local terms energy: -160.697770 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -594.514995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.514995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.926965 (E_RNA) where: Base-Base interactions energy: -435.336 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.002 local terms energy: -159.589116 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -596.822329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.291460 (E_RNA) where: Base-Base interactions energy: -423.371 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.156 local terms energy: -173.764005 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -573.641867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803503 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -167.410 Base-Backbone interact. energy: -0.137 local terms energy: -148.154406 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.354 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -571.456677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693381 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -166.892 Base-Backbone interact. energy: -0.188 local terms energy: -148.324105 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -563.565534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020699 (E_RNA) where: Base-Base interactions energy: -410.418 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.001 local terms energy: -153.602378 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -499.797970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.797970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.383894 (E_RNA) where: Base-Base interactions energy: -373.545 where: short stacking energy: -130.204 Base-Backbone interact. energy: 0.055 local terms energy: -126.894064 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -497.431471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.431471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.822521 (E_RNA) where: Base-Base interactions energy: -377.162 where: short stacking energy: -137.082 Base-Backbone interact. energy: 0.876 local terms energy: -126.536248 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -491.988711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.988711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.687397 (E_RNA) where: Base-Base interactions energy: -356.062 where: short stacking energy: -125.955 Base-Backbone interact. energy: -1.547 local terms energy: -135.078685 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -33.664 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -599.775476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053462 (E_RNA) where: Base-Base interactions energy: -439.929 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -160.123814 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.757191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.965215 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.003 local terms energy: -163.160062 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.624 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: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -599.469407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.469407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.948510 (E_RNA) where: Base-Base interactions energy: -436.132 where: short stacking energy: -171.530 Base-Backbone interact. energy: -0.000 local terms energy: -163.816291 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -50.948 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -594.150432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.150432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.545934 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.002 local terms energy: -159.245729 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -576.807779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.343314 (E_RNA) where: Base-Base interactions energy: -426.835 where: short stacking energy: -166.837 Base-Backbone interact. energy: -0.025 local terms energy: -151.116991 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -572.670216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005386 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.001 local terms energy: -144.738493 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -520.038450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.038450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.528567 (E_RNA) where: Base-Base interactions energy: -392.389 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.936 local terms energy: -127.203060 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -39.224 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: 3 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -565.551397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.944642 (E_RNA) where: Base-Base interactions energy: -413.823 where: short stacking energy: -157.099 Base-Backbone interact. energy: -0.001 local terms energy: -152.121216 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.649 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: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -487.508188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723475 (E_RNA) where: Base-Base interactions energy: -367.177 where: short stacking energy: -130.278 Base-Backbone interact. energy: 0.536 local terms energy: -128.082564 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 7.215 (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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -485.018347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.018347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.074377 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -139.258 Base-Backbone interact. energy: 0.329 local terms energy: -119.098128 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -33.539 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: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -611.233733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.233733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.300484 (E_RNA) where: Base-Base interactions energy: -448.243 where: short stacking energy: -174.434 Base-Backbone interact. energy: -0.001 local terms energy: -163.056905 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.802 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -602.217518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.217518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264191 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -165.821 Base-Backbone interact. energy: -0.003 local terms energy: -163.575819 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -592.451191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827941 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.007 local terms energy: -166.845646 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -51.654 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: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -594.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.004200 (E_RNA) where: Base-Base interactions energy: -432.409 where: short stacking energy: -170.354 Base-Backbone interact. energy: -0.003 local terms energy: -162.592676 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -52.782 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -577.415646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.415646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817947 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -158.595 Base-Backbone interact. energy: 0.678 local terms energy: -153.377996 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -568.963330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.963330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351136 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.280 local terms energy: -144.876740 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -46.230 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: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -522.863471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.863471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.559431 (E_RNA) where: Base-Base interactions energy: -388.312 where: short stacking energy: -137.745 Base-Backbone interact. energy: 1.212 local terms energy: -137.459721 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -546.173814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.173814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.684111 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -151.319 Base-Backbone interact. energy: -0.001 local terms energy: -148.025736 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -46.826 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: 325 Temperature: 1.300000 Total energy: -484.612400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.612400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.285380 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -129.269 Base-Backbone interact. energy: 5.766 local terms energy: -119.814219 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -495.764643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.764643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.439285 (E_RNA) where: Base-Base interactions energy: -369.287 where: short stacking energy: -133.515 Base-Backbone interact. energy: -0.522 local terms energy: -127.629968 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -602.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.058968 (E_RNA) where: Base-Base interactions energy: -436.421 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.281 local terms energy: -166.356115 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.107 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: 326 Temperature: 0.950000 Total energy: -588.000201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224665 (E_RNA) where: Base-Base interactions energy: -431.936 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.001 local terms energy: -156.287569 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -596.024357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.024357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313770 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -171.057 Base-Backbone interact. energy: -0.003 local terms energy: -151.927545 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.289 (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: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -579.325497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.325497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.796066 (E_RNA) where: Base-Base interactions energy: -422.222 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.042 local terms energy: -157.531234 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -48.795 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -579.511111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.511111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748612 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -164.654 Base-Backbone interact. energy: -0.548 local terms energy: -148.380934 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -581.583371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.583371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935101 (E_RNA) where: Base-Base interactions energy: -423.061 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.001 local terms energy: -158.872660 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -553.261331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.261331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.547323 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -159.685 Base-Backbone interact. energy: -0.001 local terms energy: -134.507102 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -11.394 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -508.038988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.038988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.636712 (E_RNA) where: Base-Base interactions energy: -377.743 where: short stacking energy: -139.980 Base-Backbone interact. energy: 1.523 local terms energy: -132.416972 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -38.441 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: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -497.196705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.196705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.514992 (E_RNA) where: Base-Base interactions energy: -367.421 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.229 local terms energy: -133.864291 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -42.535 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -504.883301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.883301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.765197 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.830 local terms energy: -129.206728 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -39.965 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -608.545290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.545290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.789097 (E_RNA) where: Base-Base interactions energy: -442.832 where: short stacking energy: -173.613 Base-Backbone interact. energy: -0.001 local terms energy: -165.956424 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -601.791243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878688 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.435 local terms energy: -159.879802 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -587.049793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.116675 (E_RNA) where: Base-Base interactions energy: -433.896 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.000 local terms energy: -153.220516 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -581.367703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.367703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.782154 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.165 local terms energy: -166.771633 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -49.059 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -577.947639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.947639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.107229 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.001 local terms energy: -154.499996 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -49.904 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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -553.674867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164726 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.124 local terms energy: -144.359932 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -45.771 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -559.411814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.411814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.829412 (E_RNA) where: Base-Base interactions energy: -422.799 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.003 local terms energy: -137.027991 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -487.978494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.715649 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.217 local terms energy: -128.061384 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -491.481802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.481802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.163930 (E_RNA) where: Base-Base interactions energy: -357.781 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.160 local terms energy: -135.222729 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -482.299138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.299138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886703 (E_RNA) where: Base-Base interactions energy: -369.319 where: short stacking energy: -137.173 Base-Backbone interact. energy: 0.895 local terms energy: -117.462824 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 3.588 (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: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -611.177630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.177630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.629624 (E_RNA) where: Base-Base interactions energy: -440.818 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.004 local terms energy: -170.807717 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -593.336506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.336506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.479046 (E_RNA) where: Base-Base interactions energy: -431.838 where: short stacking energy: -165.281 Base-Backbone interact. energy: -0.001 local terms energy: -161.991749 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -593.291459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.291459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.551968 (E_RNA) where: Base-Base interactions energy: -439.829 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.239 local terms energy: -153.484554 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -50.000 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: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -589.228086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619283 (E_RNA) where: Base-Base interactions energy: -436.288 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.041 local terms energy: -153.290091 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -574.652831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.652831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736198 (E_RNA) where: Base-Base interactions energy: -420.959 where: short stacking energy: -155.972 Base-Backbone interact. energy: -0.003 local terms energy: -153.774994 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -580.802043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.802043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.839916 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.001 local terms energy: -158.161707 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.916 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -514.606138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.606138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.825921 (E_RNA) where: Base-Base interactions energy: -377.528 where: short stacking energy: -143.652 Base-Backbone interact. energy: 5.717 local terms energy: -145.014872 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -570.856750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244640 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -165.632 Base-Backbone interact. energy: 0.557 local terms energy: -147.850638 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -47.508 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: 328 Temperature: 1.300000 Total energy: -503.589817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.589817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.178411 (E_RNA) where: Base-Base interactions energy: -368.196 where: short stacking energy: -141.139 Base-Backbone interact. energy: 0.566 local terms energy: -138.547935 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -40.000 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -493.630766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.630766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.512926 (E_RNA) where: Base-Base interactions energy: -368.606 where: short stacking energy: -126.136 Base-Backbone interact. energy: -0.931 local terms energy: -131.221907 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -604.928337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.928337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.127110 (E_RNA) where: Base-Base interactions energy: -437.549 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.004 local terms energy: -167.574223 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -603.638669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.638669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.868777 (E_RNA) where: Base-Base interactions energy: -435.519 where: short stacking energy: -169.927 Base-Backbone interact. energy: -0.161 local terms energy: -168.188968 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -593.191624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.191624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.286637 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.123 local terms energy: -162.955982 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -579.909732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.454909 (E_RNA) where: Base-Base interactions energy: -419.985 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.001 local terms energy: -160.468589 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -566.545753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.545753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.932204 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.009 local terms energy: -152.832895 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -518.026393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.026393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.303758 (E_RNA) where: Base-Base interactions energy: -382.587 where: short stacking energy: -136.977 Base-Backbone interact. energy: -0.326 local terms energy: -137.390677 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -38.381 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: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -564.331464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.331464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539573 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.004 local terms energy: -134.089081 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.330 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: 329 Temperature: 1.250000 Total energy: -519.161078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.161078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.942768 (E_RNA) where: Base-Base interactions energy: -386.589 where: short stacking energy: -140.583 Base-Backbone interact. energy: 0.327 local terms energy: -134.680201 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -549.716194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.716194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.047947 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.004 local terms energy: -140.418869 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -46.903 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -460.471717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.471717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.423821 (E_RNA) where: Base-Base interactions energy: -344.140 where: short stacking energy: -126.843 Base-Backbone interact. energy: 1.919 local terms energy: -121.202622 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.230968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.230968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.644886 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -173.490 Base-Backbone interact. energy: -0.002 local terms energy: -165.002927 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -603.595769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.595769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.841516 (E_RNA) where: Base-Base interactions energy: -431.108 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.006 local terms energy: -172.727314 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -579.886167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.886167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.036576 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.242 local terms energy: -159.814624 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -48.040 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: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -583.648177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.648177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960832 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.000 local terms energy: -170.529910 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -51.904 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -530.504851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.504851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.451863 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -138.352 Base-Backbone interact. energy: 0.390 local terms energy: -147.160893 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -579.977156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.977156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.081089 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.001 local terms energy: -152.662974 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.058 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -555.564206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.679942 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.001 local terms energy: -136.237023 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -508.524342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.524342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.040109 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -134.433 Base-Backbone interact. energy: 3.937 local terms energy: -144.257123 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -551.027060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.027060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273108 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.001 local terms energy: -144.615709 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -476.435100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.435100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.161924 (E_RNA) where: Base-Base interactions energy: -365.330 where: short stacking energy: -139.282 Base-Backbone interact. energy: 2.322 local terms energy: -117.894711 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.740 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -602.209152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.209152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.347310 (E_RNA) where: Base-Base interactions energy: -441.794 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.001 local terms energy: -160.552442 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -45.726 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: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -596.944045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.944045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108667 (E_RNA) where: Base-Base interactions energy: -441.649 where: short stacking energy: -167.171 Base-Backbone interact. energy: -0.004 local terms energy: -155.455903 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -588.511874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.511874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.719972 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.004 local terms energy: -154.429169 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -52.671 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: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -589.968245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.968245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109211 (E_RNA) where: Base-Base interactions energy: -427.419 where: short stacking energy: -164.438 Base-Backbone interact. energy: -0.633 local terms energy: -163.591915 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -534.232568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.232568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.438840 (E_RNA) where: Base-Base interactions energy: -401.128 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.795 local terms energy: -133.098038 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -565.782378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.782378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061402 (E_RNA) where: Base-Base interactions energy: -417.120 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.011 local terms energy: -148.931311 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -563.980362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.662872 (E_RNA) where: Base-Base interactions energy: -422.125 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.457 local terms energy: -142.080229 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.315 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: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -559.843664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.258632 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.289 local terms energy: -146.743102 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -524.228365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.228365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.956934 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -143.239 Base-Backbone interact. energy: -1.598 local terms energy: -131.020069 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -41.537 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: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -470.384761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.384761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.052780 (E_RNA) where: Base-Base interactions energy: -353.367 where: short stacking energy: -128.306 Base-Backbone interact. energy: -1.148 local terms energy: -119.451489 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -602.434508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.563538 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.001 local terms energy: -169.349704 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -50.291 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -595.330818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554227 (E_RNA) where: Base-Base interactions energy: -443.229 where: short stacking energy: -175.064 Base-Backbone interact. energy: -0.001 local terms energy: -152.324458 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.354 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -599.310020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.310020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.537095 (E_RNA) where: Base-Base interactions energy: -431.949 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.001 local terms energy: -168.174907 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -591.915273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.915273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.199548 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.001 local terms energy: -164.555937 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.284 (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: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -574.416941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.416941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.613731 (E_RNA) where: Base-Base interactions energy: -423.822 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.123 local terms energy: -150.668022 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -49.459 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -522.559408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.559408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.986960 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -142.879 Base-Backbone interact. energy: 5.802 local terms energy: -147.226510 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -570.211834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.670506 (E_RNA) where: Base-Base interactions energy: -405.882 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.004 local terms energy: -164.813198 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -548.777491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.777491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040563 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.001 local terms energy: -142.700524 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -494.818801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.818801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.946921 (E_RNA) where: Base-Base interactions energy: -369.193 where: short stacking energy: -133.679 Base-Backbone interact. energy: -0.226 local terms energy: -131.687402 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -493.389841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.389841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.633936 (E_RNA) where: Base-Base interactions energy: -369.930 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.234 local terms energy: -127.470486 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 4.244 (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: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -602.952127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.952127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.974075 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -173.392 Base-Backbone interact. energy: -0.001 local terms energy: -159.762354 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.700 tors. eta vs tors. theta energy: -48.894 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.573519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.974039 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.001 local terms energy: -161.227122 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -595.828806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.216552 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -170.351 Base-Backbone interact. energy: -0.038 local terms energy: -163.383356 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -52.089 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -590.414013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.414013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639546 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.004 local terms energy: -162.188593 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -50.061 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -601.252331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.252331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.426796 (E_RNA) where: Base-Base interactions energy: -440.285 where: short stacking energy: -171.876 Base-Backbone interact. energy: -0.025 local terms energy: -161.116870 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -574.301745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.301745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559740 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.042 local terms energy: -153.634519 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.251 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -512.577464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.577464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.460495 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -144.002 Base-Backbone interact. energy: 3.128 local terms energy: -138.038584 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -562.704480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.704480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.950103 (E_RNA) where: Base-Base interactions energy: -418.816 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.291 local terms energy: -143.843178 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.768 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: 333 Temperature: 1.300000 Total energy: -497.891290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.891290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.686308 (E_RNA) where: Base-Base interactions energy: -370.630 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.973 local terms energy: -132.083403 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 5.795 (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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -494.372369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.372369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.500321 (E_RNA) where: Base-Base interactions energy: -373.001 where: short stacking energy: -140.355 Base-Backbone interact. energy: -0.551 local terms energy: -126.948426 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -615.481615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.481615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.833471 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.000 local terms energy: -170.233912 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -597.399355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.969551 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.000 local terms energy: -169.305770 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.192 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -589.308612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.308612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576771 (E_RNA) where: Base-Base interactions energy: -420.858 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -168.717602 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.666 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: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -580.297062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.297062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.993359 (E_RNA) where: Base-Base interactions energy: -419.362 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.003 local terms energy: -161.628353 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -588.364623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.364623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.737078 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.156 local terms energy: -160.484877 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -569.694983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.694983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858191 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -164.642 Base-Backbone interact. energy: -0.003 local terms energy: -149.224089 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -574.950467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.251275 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.211 local terms energy: -154.968326 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -509.193306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.193306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.270869 (E_RNA) where: Base-Base interactions energy: -373.123 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.754 local terms energy: -138.872887 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -500.545668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.545668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.691785 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -141.529 Base-Backbone interact. energy: -0.627 local terms energy: -129.430469 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -485.886702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.886702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.611112 (E_RNA) where: Base-Base interactions energy: -364.435 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.817 local terms energy: -123.358646 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -38.889 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: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -612.397433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.397433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938034 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.002 local terms energy: -167.585703 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -588.173901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.173901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.311135 (E_RNA) where: Base-Base interactions energy: -436.146 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.001 local terms energy: -152.164077 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -594.269522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.269522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.388545 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.001 local terms energy: -159.365368 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -50.207 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: 335 Temperature: 1.050000 Total energy: -578.389375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.389375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.681917 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.002 local terms energy: -156.025340 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.776 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -581.626690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.626690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.173462 (E_RNA) where: Base-Base interactions energy: -421.948 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.000 local terms energy: -160.225546 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -574.089200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241772 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.001 local terms energy: -153.647540 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.792 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: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -558.967666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.102587 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.004 local terms energy: -149.359500 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -513.022417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.022417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.212984 (E_RNA) where: Base-Base interactions energy: -374.327 where: short stacking energy: -139.265 Base-Backbone interact. energy: 1.796 local terms energy: -142.682010 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -483.748135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.748135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.813298 (E_RNA) where: Base-Base interactions energy: -365.399 where: short stacking energy: -133.900 Base-Backbone interact. energy: 1.571 local terms energy: -122.985711 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -499.185839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.185839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.342093 (E_RNA) where: Base-Base interactions energy: -362.834 where: short stacking energy: -132.224 Base-Backbone interact. energy: 0.286 local terms energy: -137.794553 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -602.503955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.503955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.830855 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.001 local terms energy: -159.025817 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -599.370188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.370188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917699 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.587 local terms energy: -168.286396 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -50.868 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -600.672524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.672524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.880009 (E_RNA) where: Base-Base interactions energy: -438.631 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.360 local terms energy: -161.889269 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.803 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: 336 Temperature: 1.050000 Total energy: -583.659868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.879502 (E_RNA) where: Base-Base interactions energy: -428.615 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.001 local terms energy: -155.263897 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -585.132500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.132500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.230060 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -159.469 Base-Backbone interact. energy: -0.000 local terms energy: -165.365117 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -49.875 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: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -575.680733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.384158 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -165.556 Base-Backbone interact. energy: -0.008 local terms energy: -150.872583 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -567.929968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.929968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.349863 (E_RNA) where: Base-Base interactions energy: -424.367 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.006 local terms energy: -143.976214 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -515.902292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.902292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.146885 (E_RNA) where: Base-Base interactions energy: -379.173 where: short stacking energy: -133.150 Base-Backbone interact. energy: -0.439 local terms energy: -138.534846 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -480.425293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.425293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.449767 (E_RNA) where: Base-Base interactions energy: -354.329 where: short stacking energy: -131.795 Base-Backbone interact. energy: 0.127 local terms energy: -131.247248 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -502.549026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.549026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.572990 (E_RNA) where: Base-Base interactions energy: -372.634 where: short stacking energy: -137.402 Base-Backbone interact. energy: -1.010 local terms energy: -131.655205 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -600.794877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903292 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -170.375 Base-Backbone interact. energy: -0.243 local terms energy: -160.439894 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -595.750240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.155540 (E_RNA) where: Base-Base interactions energy: -432.034 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.165 local terms energy: -163.956683 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -50.234 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -591.076129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.076129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444640 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -162.620188 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -586.718460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.718460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020875 (E_RNA) where: Base-Base interactions energy: -425.619 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.520 local terms energy: -160.881834 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -48.468 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: 337 Temperature: 1.100000 Total energy: -590.457274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.457274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637061 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.000 local terms energy: -161.486049 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -560.840481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.115660 (E_RNA) where: Base-Base interactions energy: -425.616 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.008 local terms energy: -135.491993 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.722 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -562.899261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.899261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.572424 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.005 local terms energy: -152.168974 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -509.204742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.204742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.846866 (E_RNA) where: Base-Base interactions energy: -383.853 where: short stacking energy: -141.335 Base-Backbone interact. energy: 0.184 local terms energy: -129.178204 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 3.642 (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: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -485.712354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.712354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869215 (E_RNA) where: Base-Base interactions energy: -358.068 where: short stacking energy: -131.280 Base-Backbone interact. energy: -1.041 local terms energy: -130.760547 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -491.265826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.265826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.390179 (E_RNA) where: Base-Base interactions energy: -379.003 where: short stacking energy: -134.816 Base-Backbone interact. energy: 5.565 local terms energy: -121.461635 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -600.632548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.632548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.030408 (E_RNA) where: Base-Base interactions energy: -444.701 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.002 local terms energy: -156.327303 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -48.903 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -588.336741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.928112 (E_RNA) where: Base-Base interactions energy: -427.211 where: short stacking energy: -165.249 Base-Backbone interact. energy: -0.001 local terms energy: -161.715864 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -598.253476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.253476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.539191 (E_RNA) where: Base-Base interactions energy: -435.132 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.000 local terms energy: -163.406751 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -48.434 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: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -596.023418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.023418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584485 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -166.702775 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -581.331217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.720134 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.003 local terms energy: -164.300800 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -570.691722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.691722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182521 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.123 local terms energy: -147.508040 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -50.517 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: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -572.144405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.351060 (E_RNA) where: Base-Base interactions energy: -423.745 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.001 local terms energy: -148.605062 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -511.664327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.664327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.143628 (E_RNA) where: Base-Base interactions energy: -388.280 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.630 local terms energy: -123.233642 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -34.099 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -498.974931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.974931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.661188 (E_RNA) where: Base-Base interactions energy: -374.762 where: short stacking energy: -140.091 Base-Backbone interact. energy: -1.159 local terms energy: -127.787679 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -459.504286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.504286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.210757 (E_RNA) where: Base-Base interactions energy: -327.675 where: short stacking energy: -126.441 Base-Backbone interact. energy: 0.872 local terms energy: -137.407550 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -600.439397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.439397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558187 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.000 local terms energy: -165.575092 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -50.672 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -591.730528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.730528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.244519 (E_RNA) where: Base-Base interactions energy: -433.209 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.001 local terms energy: -159.034814 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -50.610 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: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -597.229375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.305019 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -171.197 Base-Backbone interact. energy: -0.013 local terms energy: -156.839510 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -589.675427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.839828 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -162.444175 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -51.927 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -574.887226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.887226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.203718 (E_RNA) where: Base-Base interactions energy: -423.503 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.002 local terms energy: -155.321552 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -565.052319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.052319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.385492 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -161.592 Base-Backbone interact. energy: -0.003 local terms energy: -144.668067 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -47.754 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: 339 Temperature: 1.200000 Total energy: -570.337989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.337989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.119450 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.577 local terms energy: -155.609213 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.013 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -506.442113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.442113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.904208 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -143.911 Base-Backbone interact. energy: 0.796 local terms energy: -130.216160 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -41.350 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -488.877439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.877439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.800713 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.502 local terms energy: -132.026702 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -480.607227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.607227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.399853 (E_RNA) where: Base-Base interactions energy: -354.576 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.319 local terms energy: -131.504626 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -603.718544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818225 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.000 local terms energy: -160.961071 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -595.371468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.371468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525576 (E_RNA) where: Base-Base interactions energy: -432.604 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.156 local terms energy: -162.766178 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.903 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -590.381472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.381472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.905739 (E_RNA) where: Base-Base interactions energy: -427.683 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.002 local terms energy: -163.220430 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -47.473 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -591.371218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.765893 (E_RNA) where: Base-Base interactions energy: -432.062 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.014 local terms energy: -159.690086 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -579.692603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.692603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040112 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -166.282 Base-Backbone interact. energy: -0.002 local terms energy: -156.646069 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -49.096 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: 340 Temperature: 1.150000 Total energy: -568.417785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.417785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706296 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.003 local terms energy: -143.679196 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -563.426975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.411670 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.010 local terms energy: -144.936326 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.827 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: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -502.527755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.527755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.679012 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -140.317 Base-Backbone interact. energy: 0.135 local terms energy: -131.180360 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -499.801030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.801030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.142960 (E_RNA) where: Base-Base interactions energy: -379.252 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.077 local terms energy: -121.813365 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -484.896243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.896243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.095986 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -135.299 Base-Backbone interact. energy: 3.496 local terms energy: -130.043809 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -600.679678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.900503 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.578 local terms energy: -161.621549 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -598.258949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.258949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.449778 (E_RNA) where: Base-Base interactions energy: -432.503 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.002 local terms energy: -166.364867 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -591.092999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.092999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.159087 (E_RNA) where: Base-Base interactions energy: -431.661 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.000 local terms energy: -159.497325 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -599.594570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.141762 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.000 local terms energy: -165.222119 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -51.740 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: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -580.684408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.684408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799317 (E_RNA) where: Base-Base interactions energy: -432.556 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.123 local terms energy: -148.120787 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -572.066869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.066869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311344 (E_RNA) where: Base-Base interactions energy: -421.558 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.005 local terms energy: -150.747825 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.539 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: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -564.694540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.006234 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.003 local terms energy: -142.392878 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -491.900585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.091380 (E_RNA) where: Base-Base interactions energy: -357.332 where: short stacking energy: -126.032 Base-Backbone interact. energy: 1.076 local terms energy: -138.223558 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -476.992411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.992411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.014213 (E_RNA) where: Base-Base interactions energy: -360.136 where: short stacking energy: -145.340 Base-Backbone interact. energy: -1.134 local terms energy: -118.744614 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -495.595127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.595127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.754991 (E_RNA) where: Base-Base interactions energy: -359.895 where: short stacking energy: -136.000 Base-Backbone interact. energy: -1.293 local terms energy: -137.566692 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -605.377816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.377816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.554852 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.001 local terms energy: -172.019133 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -593.889817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.029624 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.000 local terms energy: -167.342003 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.870 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -601.495508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.495508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242069 (E_RNA) where: Base-Base interactions energy: -437.549 where: short stacking energy: -171.602 Base-Backbone interact. energy: -0.000 local terms energy: -164.692666 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -52.866 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -586.909865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.909865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168458 (E_RNA) where: Base-Base interactions energy: -436.866 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.123 local terms energy: -150.179922 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.334 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -584.545968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.545968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.678064 (E_RNA) where: Base-Base interactions energy: -423.241 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.002 local terms energy: -161.435248 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -569.564034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.564034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675024 (E_RNA) where: Base-Base interactions energy: -425.518 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.001 local terms energy: -144.155968 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -564.960430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.960430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.658449 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.001 local terms energy: -137.734968 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.032 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -502.433737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.433737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977872 (E_RNA) where: Base-Base interactions energy: -362.991 where: short stacking energy: -141.634 Base-Backbone interact. energy: 0.405 local terms energy: -142.392844 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -501.002372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.002372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842527 (E_RNA) where: Base-Base interactions energy: -372.799 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.554 local terms energy: -131.488999 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -477.240131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.586980 (E_RNA) where: Base-Base interactions energy: -360.716 where: short stacking energy: -135.747 Base-Backbone interact. energy: -0.100 local terms energy: -118.833844 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -611.970195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.970195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.504585 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.000 local terms energy: -173.921242 where: bonds (distance) C4'-P energy: -33.517 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.278804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.278804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451489 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.000 local terms energy: -166.965609 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.391 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: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.225305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.299034 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -164.918 Base-Backbone interact. energy: -0.001 local terms energy: -161.709017 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -591.308896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.308896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.658345 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.292 local terms energy: -155.836162 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -578.658280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.658280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216144 (E_RNA) where: Base-Base interactions energy: -434.322 where: short stacking energy: -170.480 Base-Backbone interact. energy: -0.002 local terms energy: -144.892425 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -567.198603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.198603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.563422 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.280 local terms energy: -148.369724 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.365 (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: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -570.121800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584252 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.004 local terms energy: -141.482827 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -516.553254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.553254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.102493 (E_RNA) where: Base-Base interactions energy: -388.708 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.309 local terms energy: -129.061559 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -489.406383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.406383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.884136 (E_RNA) where: Base-Base interactions energy: -365.834 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.280 local terms energy: -124.857352 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -486.866937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.866937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.948158 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -124.478 Base-Backbone interact. energy: 0.530 local terms energy: -122.201009 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.357869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.357869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.407229 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.000 local terms energy: -164.949728 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -607.937960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.937960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.090614 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.002 local terms energy: -168.274522 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.297 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -592.904088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.904088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.916048 (E_RNA) where: Base-Base interactions energy: -431.050 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.019 local terms energy: -161.847239 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -582.524625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384724 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.002 local terms energy: -162.043634 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -581.510873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.510873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285804 (E_RNA) where: Base-Base interactions energy: -427.883 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.001 local terms energy: -154.401571 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -574.487903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.487903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736064 (E_RNA) where: Base-Base interactions energy: -424.267 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.031 local terms energy: -151.465434 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -555.349102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645164 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.002 local terms energy: -145.343682 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.296 (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: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -520.998033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.998033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.460312 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.769 local terms energy: -129.451231 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -495.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.878840 (E_RNA) where: Base-Base interactions energy: -374.923 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.393 local terms energy: -122.562432 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -38.535 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -469.923892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.923892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.954982 (E_RNA) where: Base-Base interactions energy: -351.816 where: short stacking energy: -131.036 Base-Backbone interact. energy: -0.134 local terms energy: -123.346212 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -606.981684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.981684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.065272 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.000 local terms energy: -174.133594 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -611.077671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.077671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.230298 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.000 local terms energy: -168.786888 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -51.661 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -601.245492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.245492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.502263 (E_RNA) where: Base-Base interactions energy: -442.460 where: short stacking energy: -172.599 Base-Backbone interact. energy: -0.003 local terms energy: -159.039653 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -585.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.910342 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.006 local terms energy: -156.324367 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.652 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -571.699556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.699556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.022136 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -160.411 Base-Backbone interact. energy: -0.001 local terms energy: -152.066511 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -567.412006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.412006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816375 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.003 local terms energy: -145.276224 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -564.534719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.917186 (E_RNA) where: Base-Base interactions energy: -418.690 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.003 local terms energy: -146.441851 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.382 (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: 7 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -498.133003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.133003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061034 (E_RNA) where: Base-Base interactions energy: -359.652 where: short stacking energy: -128.004 Base-Backbone interact. energy: 0.643 local terms energy: -141.052580 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -495.944576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.944576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.195024 (E_RNA) where: Base-Base interactions energy: -389.550 where: short stacking energy: -139.484 Base-Backbone interact. energy: 2.166 local terms energy: -109.575319 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -473.457109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552363 (E_RNA) where: Base-Base interactions energy: -343.788 where: short stacking energy: -133.418 Base-Backbone interact. energy: 4.581 local terms energy: -139.345371 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -618.506699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.506699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.727236 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.711 local terms energy: -175.360171 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -27.649 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -598.493056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.657005 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -173.276 Base-Backbone interact. energy: -0.122 local terms energy: -161.726060 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -49.755 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: 8 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -595.882893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.091366 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.076 local terms energy: -162.681737 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -51.204 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: 346 Temperature: 1.050000 Total energy: -583.605480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.605480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.770443 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.002 local terms energy: -163.573776 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -568.558962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.558962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.770151 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.001 local terms energy: -147.868062 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -49.232 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -569.569398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.569398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.925213 (E_RNA) where: Base-Base interactions energy: -431.500 where: short stacking energy: -162.890 Base-Backbone interact. energy: -0.005 local terms energy: -138.565775 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -564.936267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.265713 (E_RNA) where: Base-Base interactions energy: -414.586 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.416 local terms energy: -150.263685 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -50.327 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -512.670607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.670607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.343772 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -143.963 Base-Backbone interact. energy: 0.889 local terms energy: -130.155739 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -485.095133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.095133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.193632 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -133.572 Base-Backbone interact. energy: -0.279 local terms energy: -118.993419 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -489.296928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.296928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.840352 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -129.571 Base-Backbone interact. energy: 1.713 local terms energy: -136.081560 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 1.543 (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: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.546813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.546813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.643249 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -172.818 Base-Backbone interact. energy: -0.164 local terms energy: -169.221326 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.067 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -606.834527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.834527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026791 (E_RNA) where: Base-Base interactions energy: -443.623 where: short stacking energy: -176.619 Base-Backbone interact. energy: -0.175 local terms energy: -163.229264 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -50.988 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: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -595.558996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.558996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.729998 (E_RNA) where: Base-Base interactions energy: -430.443 where: short stacking energy: -167.177 Base-Backbone interact. energy: -0.211 local terms energy: -165.075527 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -580.969909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.969909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142927 (E_RNA) where: Base-Base interactions energy: -426.599 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.001 local terms energy: -154.542944 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -49.973 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -582.249635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.249635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.457884 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.004 local terms energy: -154.181841 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -570.237172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.237172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.625667 (E_RNA) where: Base-Base interactions energy: -421.224 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.007 local terms energy: -149.395055 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.769 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: 347 Temperature: 1.200000 Total energy: -563.208055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.208055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.512847 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -154.924 Base-Backbone interact. energy: 0.354 local terms energy: -149.883860 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -48.495 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: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -502.810762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.810762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.348860 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -141.301 Base-Backbone interact. energy: 1.781 local terms energy: -126.303794 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -484.774586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.159038 (E_RNA) where: Base-Base interactions energy: -364.309 where: short stacking energy: -136.676 Base-Backbone interact. energy: 4.788 local terms energy: -127.638197 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -461.363422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.411920 (E_RNA) where: Base-Base interactions energy: -341.718 where: short stacking energy: -121.095 Base-Backbone interact. energy: 0.806 local terms energy: -122.500125 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -605.809884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.809884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.989632 (E_RNA) where: Base-Base interactions energy: -439.358 where: short stacking energy: -170.634 Base-Backbone interact. energy: 0.006 local terms energy: -166.637522 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -52.139 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -596.064934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.323331 (E_RNA) where: Base-Base interactions energy: -437.452 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.045 local terms energy: -158.826447 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -588.632050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.632050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.632050 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.001 local terms energy: -150.116113 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -592.007871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.383985 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.002 local terms energy: -159.272467 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -581.046811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.046811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187387 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.126 local terms energy: -157.500123 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -573.082642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287180 (E_RNA) where: Base-Base interactions energy: -423.802 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.018 local terms energy: -149.548758 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -562.155193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376735 (E_RNA) where: Base-Base interactions energy: -416.400 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.260 local terms energy: -145.716784 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -48.314 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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -518.988040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.988040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.468474 (E_RNA) where: Base-Base interactions energy: -384.119 where: short stacking energy: -144.308 Base-Backbone interact. energy: 1.350 local terms energy: -137.212618 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -484.319929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.319929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.852904 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -127.775 Base-Backbone interact. energy: 0.198 local terms energy: -120.210666 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -485.872134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.872134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.018985 (E_RNA) where: Base-Base interactions energy: -345.623 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.489 local terms energy: -142.980655 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 3.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -604.441769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.441769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.740334 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -173.254 Base-Backbone interact. energy: -0.252 local terms energy: -165.595027 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -593.482969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.482969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605758 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.580 local terms energy: -166.119614 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -592.083104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260229 (E_RNA) where: Base-Base interactions energy: -434.427 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.239 local terms energy: -157.770358 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -587.036367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136925 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.000 local terms energy: -160.433541 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -576.977593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.977593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.708576 (E_RNA) where: Base-Base interactions energy: -421.153 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.239 local terms energy: -156.316670 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.436 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -569.889485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403983 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.001 local terms energy: -151.980707 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -50.183 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: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -566.249857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541909 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.008 local terms energy: -147.732864 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -470.537799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.537799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.265563 (E_RNA) where: Base-Base interactions energy: -344.772 where: short stacking energy: -129.613 Base-Backbone interact. energy: 2.994 local terms energy: -133.467805 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -505.107808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.107808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.839499 (E_RNA) where: Base-Base interactions energy: -376.008 where: short stacking energy: -136.640 Base-Backbone interact. energy: -1.597 local terms energy: -130.235081 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -40.048 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -482.012453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.012453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.079344 (E_RNA) where: Base-Base interactions energy: -366.078 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.498 local terms energy: -117.503095 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.949545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.059459 (E_RNA) where: Base-Base interactions energy: -442.926 where: short stacking energy: -170.692 Base-Backbone interact. energy: -0.003 local terms energy: -165.130419 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -51.639 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: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -595.562755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.562755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.099909 (E_RNA) where: Base-Base interactions energy: -434.338 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.033 local terms energy: -161.728545 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -589.387599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.387599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.043638 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.002 local terms energy: -163.261511 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -48.624 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -590.534216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.751342 (E_RNA) where: Base-Base interactions energy: -430.772 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.172 local terms energy: -159.807310 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -582.454593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.858689 (E_RNA) where: Base-Base interactions energy: -423.642 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.002 local terms energy: -159.214655 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -51.695 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: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -563.545514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.658942 (E_RNA) where: Base-Base interactions energy: -418.005 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.011 local terms energy: -145.643541 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -566.267458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.267458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.605640 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.003 local terms energy: -140.276904 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -469.792974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.792974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.278576 (E_RNA) where: Base-Base interactions energy: -351.201 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.090 local terms energy: -124.348846 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -492.691662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.691662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.051934 (E_RNA) where: Base-Base interactions energy: -358.294 where: short stacking energy: -132.069 Base-Backbone interact. energy: 3.985 local terms energy: -140.921118 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -469.622460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.622460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.346082 (E_RNA) where: Base-Base interactions energy: -338.881 where: short stacking energy: -123.846 Base-Backbone interact. energy: -0.350 local terms energy: -132.115548 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -608.282879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.282879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.664624 (E_RNA) where: Base-Base interactions energy: -438.362 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.010 local terms energy: -170.291951 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -600.948379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.948379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.148691 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.011 local terms energy: -164.685787 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -583.526530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.526530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.834172 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.125 local terms energy: -142.218898 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -48.299 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.516171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.516171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.683122 (E_RNA) where: Base-Base interactions energy: -426.724 where: short stacking energy: -167.129 Base-Backbone interact. energy: -0.000 local terms energy: -159.958215 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -572.903842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.074373 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -165.334 Base-Backbone interact. energy: -0.000 local terms energy: -146.263421 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -46.615 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: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -569.686421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.049908 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.002 local terms energy: -148.444949 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -572.346137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.346137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.619598 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -162.095 Base-Backbone interact. energy: 0.754 local terms energy: -145.532346 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -520.615857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.615857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.135722 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -139.478 Base-Backbone interact. energy: -0.572 local terms energy: -129.899231 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -39.397 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -468.983788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.983788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.074032 (E_RNA) where: Base-Base interactions energy: -340.615 where: short stacking energy: -126.717 Base-Backbone interact. energy: -0.033 local terms energy: -136.426184 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 8.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -496.858703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.858703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.709303 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -133.245 Base-Backbone interact. energy: 0.092 local terms energy: -130.821374 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.719007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.719007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.232069 (E_RNA) where: Base-Base interactions energy: -435.349 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.004 local terms energy: -169.879459 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -604.193061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.193061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.416600 (E_RNA) where: Base-Base interactions energy: -437.106 where: short stacking energy: -171.476 Base-Backbone interact. energy: -0.000 local terms energy: -167.310131 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -589.254539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.254539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.670868 (E_RNA) where: Base-Base interactions energy: -425.891 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.123 local terms energy: -163.657144 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -591.139745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.139745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.310410 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -168.998 Base-Backbone interact. energy: -0.159 local terms energy: -160.215046 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.721 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: 352 Temperature: 1.100000 Total energy: -575.180786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.180786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787416 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -162.454 Base-Backbone interact. energy: -0.240 local terms energy: -149.048421 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -569.858127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.035708 (E_RNA) where: Base-Base interactions energy: -417.919 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.002 local terms energy: -152.114054 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -509.475293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.475293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.403712 (E_RNA) where: Base-Base interactions energy: -377.254 where: short stacking energy: -135.714 Base-Backbone interact. energy: 4.663 local terms energy: -138.168488 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -551.499168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.499168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.424312 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -153.583 Base-Backbone interact. energy: -0.059 local terms energy: -146.017910 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -492.018001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.018001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.125439 (E_RNA) where: Base-Base interactions energy: -383.542 where: short stacking energy: -140.551 Base-Backbone interact. energy: 2.170 local terms energy: -111.753467 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -32.758 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -481.997869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.997869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.387663 (E_RNA) where: Base-Base interactions energy: -355.920 where: short stacking energy: -137.332 Base-Backbone interact. energy: -0.012 local terms energy: -134.231646 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.451057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.769004 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.002 local terms energy: -164.144304 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -50.687 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -602.086939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.086939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267428 (E_RNA) where: Base-Base interactions energy: -443.900 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.000 local terms energy: -158.750961 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -590.918689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.918689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.419686 (E_RNA) where: Base-Base interactions energy: -429.348 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.588 local terms energy: -161.484468 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -591.448180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.448180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.955091 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.008 local terms energy: -163.685120 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -586.495711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.495711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749208 (E_RNA) where: Base-Base interactions energy: -426.250 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.413 local terms energy: -161.006196 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -522.232506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.232506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.449058 (E_RNA) where: Base-Base interactions energy: -385.988 where: short stacking energy: -146.694 Base-Backbone interact. energy: 2.282 local terms energy: -142.742729 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -42.153 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -567.693249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.693249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106549 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.022 local terms energy: -142.974834 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -50.043 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: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -552.515413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.515413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.040619 (E_RNA) where: Base-Base interactions energy: -413.083 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.005 local terms energy: -139.953037 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -504.799171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.799171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.205348 (E_RNA) where: Base-Base interactions energy: -380.969 where: short stacking energy: -137.682 Base-Backbone interact. energy: 0.701 local terms energy: -124.938036 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -37.488 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -508.012936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.012936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.680172 (E_RNA) where: Base-Base interactions energy: -375.813 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.292 local terms energy: -134.924519 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -606.855064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.855064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.064230 (E_RNA) where: Base-Base interactions energy: -438.740 where: short stacking energy: -170.833 Base-Backbone interact. energy: -0.000 local terms energy: -169.635295 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -597.806154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.058589 (E_RNA) where: Base-Base interactions energy: -438.269 where: short stacking energy: -169.889 Base-Backbone interact. energy: -0.037 local terms energy: -159.752018 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -34.926 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -583.998279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.402737 (E_RNA) where: Base-Base interactions energy: -430.202 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.001 local terms energy: -154.200213 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.642 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: 354 Temperature: 1.050000 Total energy: -592.856977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.856977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.215241 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -166.121 Base-Backbone interact. energy: 1.506 local terms energy: -163.734502 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -51.209 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: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -545.075119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.377534 (E_RNA) where: Base-Base interactions energy: -397.473 where: short stacking energy: -141.462 Base-Backbone interact. energy: -0.737 local terms energy: -147.166720 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -578.055294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168516 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.001 local terms energy: -144.288631 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -560.522055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.897854 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.031 local terms energy: -151.232617 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -552.523563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.523563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924886 (E_RNA) where: Base-Base interactions energy: -411.413 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.002 local terms energy: -141.510165 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -505.340239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.883198 (E_RNA) where: Base-Base interactions energy: -367.559 where: short stacking energy: -139.684 Base-Backbone interact. energy: -0.472 local terms energy: -138.852469 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 1.543 (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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -523.199940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.199940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.482691 (E_RNA) where: Base-Base interactions energy: -388.615 where: short stacking energy: -146.537 Base-Backbone interact. energy: -0.041 local terms energy: -134.826902 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -47.409 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -606.992995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.992995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286904 (E_RNA) where: Base-Base interactions energy: -439.906 where: short stacking energy: -170.428 Base-Backbone interact. energy: -0.318 local terms energy: -167.063692 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -51.667 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -600.387254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.387254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.532061 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.000 local terms energy: -164.944246 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -593.153755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.153755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580972 (E_RNA) where: Base-Base interactions energy: -436.147 where: short stacking energy: -171.864 Base-Backbone interact. energy: -0.004 local terms energy: -157.430021 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -598.592257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.592257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.051906 (E_RNA) where: Base-Base interactions energy: -434.365 where: short stacking energy: -171.948 Base-Backbone interact. energy: -0.006 local terms energy: -164.680575 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -539.141347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.141347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.202995 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.924 local terms energy: -146.915846 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -563.550315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.550315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.895332 (E_RNA) where: Base-Base interactions energy: -427.807 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.002 local terms energy: -137.301350 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -578.828408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.828408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.877099 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.001 local terms energy: -148.740794 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -49.624 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: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -557.014747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.014747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.240873 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -156.109 Base-Backbone interact. energy: -0.000 local terms energy: -146.650085 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -50.602 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: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -488.406089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.406089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.129240 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -141.004 Base-Backbone interact. energy: 0.904 local terms energy: -130.884129 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -38.662 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -525.146717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.146717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.647516 (E_RNA) where: Base-Base interactions energy: -402.764 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.160 local terms energy: -123.367742 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -595.097725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.649739 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -172.483 Base-Backbone interact. energy: -0.004 local terms energy: -155.682187 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -599.406856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.406856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.527723 (E_RNA) where: Base-Base interactions energy: -440.954 where: short stacking energy: -170.165 Base-Backbone interact. energy: -0.002 local terms energy: -160.204671 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -595.108082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.108082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.342204 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -164.861526 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -599.513279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.513279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672696 (E_RNA) where: Base-Base interactions energy: -435.460 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.001 local terms energy: -164.211634 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -51.783 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -575.603608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.603608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.987475 (E_RNA) where: Base-Base interactions energy: -425.341 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.002 local terms energy: -154.092890 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -530.183828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.464208 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -143.487 Base-Backbone interact. energy: 0.204 local terms energy: -140.960640 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -563.332687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947364 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.157 local terms energy: -156.360832 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.635 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -552.517423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.517423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.126746 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -151.620 Base-Backbone interact. energy: -0.880 local terms energy: -146.724884 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -50.767 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -548.071585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.071585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548023 (E_RNA) where: Base-Base interactions energy: -416.668 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.635 local terms energy: -134.319714 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -488.986026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.986026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.201926 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -130.097 Base-Backbone interact. energy: 1.218 local terms energy: -128.264076 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -597.758709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.758709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081343 (E_RNA) where: Base-Base interactions energy: -437.600 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.000 local terms energy: -160.480413 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -603.863410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998660 (E_RNA) where: Base-Base interactions energy: -443.557 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.006 local terms energy: -160.435836 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.271 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -588.932970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.932970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943257 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.003 local terms energy: -157.324925 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -577.375007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.585733 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.005 local terms energy: -159.875561 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -588.030658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.030658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.334432 (E_RNA) where: Base-Base interactions energy: -420.259 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.000 local terms energy: -168.075132 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.986 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: 357 Temperature: 1.150000 Total energy: -571.973405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.330075 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.000 local terms energy: -140.716213 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -48.513 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: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -516.510682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.510682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464117 (E_RNA) where: Base-Base interactions energy: -384.547 where: short stacking energy: -147.299 Base-Backbone interact. energy: 7.047 local terms energy: -141.723570 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -544.007279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.007279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.634806 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.042 local terms energy: -136.642018 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -545.723627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.723627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003504 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -161.221 Base-Backbone interact. energy: -0.003 local terms energy: -131.457702 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -49.395 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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -474.878190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.878190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868350 (E_RNA) where: Base-Base interactions energy: -366.204 where: short stacking energy: -135.696 Base-Backbone interact. energy: -0.728 local terms energy: -114.936395 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 6.990 (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: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -604.075579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.075579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.432379 (E_RNA) where: Base-Base interactions energy: -438.461 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.001 local terms energy: -165.970663 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.651 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: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.793236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.030947 (E_RNA) where: Base-Base interactions energy: -444.872 where: short stacking energy: -173.868 Base-Backbone interact. energy: -0.004 local terms energy: -155.770135 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -582.453181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.453181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.614031 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.005 local terms energy: -149.075038 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -585.449833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977576 (E_RNA) where: Base-Base interactions energy: -429.775 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.184 local terms energy: -156.498098 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -570.225342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.225342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.622075 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.000 local terms energy: -152.858905 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -566.514048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608665 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.870 local terms energy: -142.850238 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -551.229541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.453253 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.156 local terms energy: -150.668145 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -511.754747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.754747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.236051 (E_RNA) where: Base-Base interactions energy: -379.845 where: short stacking energy: -142.111 Base-Backbone interact. energy: 1.384 local terms energy: -134.817520 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -500.679236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.757842 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.917 local terms energy: -116.590677 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -532.652620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.095574 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.002 local terms energy: -128.980567 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.625 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: 359 Temperature: 0.900000 Total energy: -605.976693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.159779 (E_RNA) where: Base-Base interactions energy: -442.426 where: short stacking energy: -172.914 Base-Backbone interact. energy: -0.001 local terms energy: -163.732539 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -49.733 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -597.841198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.998691 (E_RNA) where: Base-Base interactions energy: -437.143 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.001 local terms energy: -161.010512 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -592.439673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.439673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626111 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -169.217 Base-Backbone interact. energy: -0.007 local terms energy: -163.327543 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -581.442012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.819440 (E_RNA) where: Base-Base interactions energy: -418.979 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.018 local terms energy: -162.822340 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -48.029 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -576.871435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089747 (E_RNA) where: Base-Base interactions energy: -427.016 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.001 local terms energy: -152.506059 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -570.615488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.615488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947049 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -155.939 Base-Backbone interact. energy: -0.000 local terms energy: -150.164261 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.033 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: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -544.415688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.922410 (E_RNA) where: Base-Base interactions energy: -395.296 where: short stacking energy: -150.677 Base-Backbone interact. energy: -0.010 local terms energy: -149.616255 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -46.350 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: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -489.171720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.171720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.413633 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -132.218 Base-Backbone interact. energy: -1.082 local terms energy: -119.797026 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -499.021491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.021491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.216790 (E_RNA) where: Base-Base interactions energy: -380.092 where: short stacking energy: -138.320 Base-Backbone interact. energy: 2.886 local terms energy: -123.010788 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -545.158906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.358243 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.044 local terms energy: -143.020542 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -51.818 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: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -607.292257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.292257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.327547 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -175.079 Base-Backbone interact. energy: -0.041 local terms energy: -161.341762 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.301 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: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -597.557666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.866331 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.122 local terms energy: -157.881881 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -49.182 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: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -599.846288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.846288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.052311 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.005 local terms energy: -165.754458 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -589.262424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.609385 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.001 local terms energy: -157.509897 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -580.193430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.193430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672529 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.280 local terms energy: -155.780372 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -570.024154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.024154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.247792 (E_RNA) where: Base-Base interactions energy: -420.329 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.002 local terms energy: -150.019495 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -511.021983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.021983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.996595 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -134.354 Base-Backbone interact. energy: -0.116 local terms energy: -139.073307 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -544.166423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.166423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.842945 (E_RNA) where: Base-Base interactions energy: -404.507 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.293 local terms energy: -141.349504 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -547.125552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.125552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.309393 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -151.245 Base-Backbone interact. energy: -0.335 local terms energy: -141.174874 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -478.385242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.385242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.183009 (E_RNA) where: Base-Base interactions energy: -366.564 where: short stacking energy: -133.378 Base-Backbone interact. energy: -0.518 local terms energy: -115.116607 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -620.334462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.334462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.516017 (E_RNA) where: Base-Base interactions energy: -443.634 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.002 local terms energy: -176.879407 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -53.573 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -593.481405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.635991 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -168.674 Base-Backbone interact. energy: 2.821 local terms energy: -165.985142 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.633 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: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -595.815490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.815490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841693 (E_RNA) where: Base-Base interactions energy: -442.475 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.001 local terms energy: -153.365607 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -591.835833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.835833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.518670 (E_RNA) where: Base-Base interactions energy: -428.860 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.490 local terms energy: -164.191972 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -582.402462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.402462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789149 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.005 local terms energy: -156.294213 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -570.278299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.278299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492177 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.008 local terms energy: -148.893420 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -525.004815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.004815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.840079 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -144.222 Base-Backbone interact. energy: -1.152 local terms energy: -136.850784 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -554.770328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.770328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026067 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.019 local terms energy: -133.079107 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -547.422302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.422302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.782950 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.157 local terms energy: -137.267032 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -491.819098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.819098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.931115 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -141.706 Base-Backbone interact. energy: 0.107 local terms energy: -121.278373 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -601.742367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.218048 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.042 local terms energy: -166.449054 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -598.347753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.347753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.519878 (E_RNA) where: Base-Base interactions energy: -439.621 where: short stacking energy: -174.644 Base-Backbone interact. energy: -0.042 local terms energy: -158.856927 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.896 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -591.016108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.102529 (E_RNA) where: Base-Base interactions energy: -427.667 where: short stacking energy: -164.796 Base-Backbone interact. energy: -0.009 local terms energy: -166.175252 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -587.714211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.714211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.286060 (E_RNA) where: Base-Base interactions energy: -430.226 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.000 local terms energy: -158.059486 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -49.869 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: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -578.260204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.517101 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.003 local terms energy: -153.865472 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -586.624504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.165281 (E_RNA) where: Base-Base interactions energy: -430.431 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.241 local terms energy: -156.493711 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -571.686252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105464 (E_RNA) where: Base-Base interactions energy: -417.767 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.165 local terms energy: -154.173503 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -523.196731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.196731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.989664 (E_RNA) where: Base-Base interactions energy: -390.363 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.473 local terms energy: -133.153284 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -38.425 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: 9, replica: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -492.477556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.477556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.363377 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -137.571 Base-Backbone interact. energy: -1.114 local terms energy: -124.214542 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -548.302185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.577151 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -155.513 Base-Backbone interact. energy: -0.022 local terms energy: -144.395121 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -599.900811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.900811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.245703 (E_RNA) where: Base-Base interactions energy: -442.238 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.005 local terms energy: -158.003147 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.115 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -605.131320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.131320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.377919 (E_RNA) where: Base-Base interactions energy: -438.032 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.002 local terms energy: -167.343882 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -52.439 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -588.118976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.118976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.453167 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.291 local terms energy: -154.440609 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -581.976827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.976827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.159854 (E_RNA) where: Base-Base interactions energy: -433.166 where: short stacking energy: -168.636 Base-Backbone interact. energy: 0.384 local terms energy: -149.654551 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -584.838781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.838781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.151294 (E_RNA) where: Base-Base interactions energy: -424.172 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.003 local terms energy: -160.976695 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -572.907857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.947131 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.158885 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -558.505070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712592 (E_RNA) where: Base-Base interactions energy: -411.503 where: short stacking energy: -149.794 Base-Backbone interact. energy: -0.001 local terms energy: -147.208459 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -50.071 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: 363 Temperature: 1.250000 Total energy: -521.868404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.868404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.355379 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -146.670 Base-Backbone interact. energy: 0.675 local terms energy: -128.402555 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -504.638210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.198231 (E_RNA) where: Base-Base interactions energy: -387.229 where: short stacking energy: -139.315 Base-Backbone interact. energy: 2.213 local terms energy: -120.182683 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -37.349 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: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -549.090474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573835 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.042 local terms energy: -141.507968 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -610.414156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.414156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.524203 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -169.005 Base-Backbone interact. energy: -0.004 local terms energy: -168.548267 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.354 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: 364 Temperature: 0.950000 Total energy: -610.707140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.707140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.836277 (E_RNA) where: Base-Base interactions energy: -445.241 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.001 local terms energy: -165.907406 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -585.597194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032944 (E_RNA) where: Base-Base interactions energy: -435.707 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.002 local terms energy: -150.324110 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.764 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -581.703288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.703288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.998415 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.001 local terms energy: -155.197788 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -581.183558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.183558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595376 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.002 local terms energy: -162.183283 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -576.117894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.117894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294156 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.240 local terms energy: -147.325932 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -562.368439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.111268 (E_RNA) where: Base-Base interactions energy: -408.154 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.001 local terms energy: -154.955553 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -503.384569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.384569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.787164 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.206 local terms energy: -134.741009 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -547.134708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.134708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.272385 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.004 local terms energy: -140.687837 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -497.139647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.139647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.587440 (E_RNA) where: Base-Base interactions energy: -373.119 where: short stacking energy: -142.864 Base-Backbone interact. energy: 3.143 local terms energy: -132.612086 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -614.540416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.540416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.681565 (E_RNA) where: Base-Base interactions energy: -446.299 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.172 local terms energy: -168.210659 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -596.950852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.950852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253220 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -171.865 Base-Backbone interact. energy: -0.005 local terms energy: -160.747429 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -594.699576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.699576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214339 (E_RNA) where: Base-Base interactions energy: -430.138 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.001 local terms energy: -165.075836 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -49.137 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -584.933330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.411113 (E_RNA) where: Base-Base interactions energy: -421.566 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.002 local terms energy: -163.915635 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -580.456756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.456756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.909971 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -168.124 Base-Backbone interact. energy: -0.283 local terms energy: -161.134805 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.409 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -575.140366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.140366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.347628 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.014 local terms energy: -154.376770 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -48.087 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: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.304189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581145 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.000 local terms energy: -143.973064 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -568.519630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.821538 (E_RNA) where: Base-Base interactions energy: -421.357 where: short stacking energy: -159.428 Base-Backbone interact. energy: -0.000 local terms energy: -147.464525 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -500.772916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.772916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246349 (E_RNA) where: Base-Base interactions energy: -374.546 where: short stacking energy: -137.272 Base-Backbone interact. energy: -0.710 local terms energy: -126.990373 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -502.574986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.574986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.182488 (E_RNA) where: Base-Base interactions energy: -381.255 where: short stacking energy: -140.479 Base-Backbone interact. energy: 3.941 local terms energy: -125.868170 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -8.719 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -39.428 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: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -609.540771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.540771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652036 (E_RNA) where: Base-Base interactions energy: -438.377 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.046 local terms energy: -171.776715 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -51.957 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -598.989732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.237745 (E_RNA) where: Base-Base interactions energy: -428.185 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.000 local terms energy: -171.052115 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -50.388 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: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -586.237161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.237161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834221 (E_RNA) where: Base-Base interactions energy: -426.314 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.002 local terms energy: -160.518547 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -588.795350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.795350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.476648 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.000 local terms energy: -166.670460 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -36.153 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -579.492376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.492376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784470 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.003 local terms energy: -153.465996 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -577.866723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.866723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.175768 (E_RNA) where: Base-Base interactions energy: -432.781 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -145.393754 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.007 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: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -565.425434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.425434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.738791 (E_RNA) where: Base-Base interactions energy: -411.015 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.001 local terms energy: -154.723531 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -49.426 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -553.566459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.121579 (E_RNA) where: Base-Base interactions energy: -413.406 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.191 local terms energy: -140.523822 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.649 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: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -492.287712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.287712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.779815 (E_RNA) where: Base-Base interactions energy: -360.828 where: short stacking energy: -124.429 Base-Backbone interact. energy: 0.271 local terms energy: -138.222386 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 6.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -466.502114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.502114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.562761 (E_RNA) where: Base-Base interactions energy: -346.931 where: short stacking energy: -128.413 Base-Backbone interact. energy: 0.219 local terms energy: -121.850566 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.345 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: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -602.916942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.916942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.305244 (E_RNA) where: Base-Base interactions energy: -436.133 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.175 local terms energy: -167.737667 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -596.514503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.966828 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.123 local terms energy: -163.409755 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -35.328 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -593.948697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.948697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097447 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.001 local terms energy: -159.664352 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -51.866 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: 367 Temperature: 1.050000 Total energy: -588.459788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.459788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526862 (E_RNA) where: Base-Base interactions energy: -441.027 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.005 local terms energy: -147.495419 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.129 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -581.246306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.246306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.366374 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.003 local terms energy: -146.899894 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -565.134967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.134967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573607 (E_RNA) where: Base-Base interactions energy: -424.591 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.598 local terms energy: -140.384021 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -568.014722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.014722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606986 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.001 local terms energy: -148.995902 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -48.453 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: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -497.273449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.273449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622475 (E_RNA) where: Base-Base interactions energy: -371.946 where: short stacking energy: -138.552 Base-Backbone interact. energy: -0.524 local terms energy: -126.152393 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -558.576762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.033561 (E_RNA) where: Base-Base interactions energy: -410.705 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.035 local terms energy: -148.292911 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.839 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: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -460.408172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.310868 (E_RNA) where: Base-Base interactions energy: -354.465 where: short stacking energy: -130.804 Base-Backbone interact. energy: 1.136 local terms energy: -111.982025 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -601.542549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.863175 (E_RNA) where: Base-Base interactions energy: -441.175 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.001 local terms energy: -160.687878 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -49.587 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: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -603.071941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.071941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.543889 (E_RNA) where: Base-Base interactions energy: -442.730 where: short stacking energy: -172.543 Base-Backbone interact. energy: -0.281 local terms energy: -160.533270 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -586.647475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.647475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033418 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -168.461 Base-Backbone interact. energy: -0.123 local terms energy: -158.244888 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -590.287528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.653745 (E_RNA) where: Base-Base interactions energy: -434.366 where: short stacking energy: -162.039 Base-Backbone interact. energy: -0.025 local terms energy: -156.262799 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -51.974 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: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -571.373191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.373191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.697305 (E_RNA) where: Base-Base interactions energy: -426.572 where: short stacking energy: -160.326 Base-Backbone interact. energy: -0.002 local terms energy: -145.123981 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -571.124116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.124116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.358688 (E_RNA) where: Base-Base interactions energy: -412.239 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.002 local terms energy: -159.117824 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -50.352 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: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -510.111237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.606936 (E_RNA) where: Base-Base interactions energy: -378.244 where: short stacking energy: -140.068 Base-Backbone interact. energy: -0.825 local terms energy: -132.538548 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -556.897059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.062936 (E_RNA) where: Base-Base interactions energy: -423.405 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.018 local terms energy: -133.639733 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -553.414087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.414087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878494 (E_RNA) where: Base-Base interactions energy: -412.132 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.241 local terms energy: -141.505823 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -47.990 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -467.642708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.642708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.098866 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.101 local terms energy: -114.154629 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 3.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -611.106075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.106075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.409855 (E_RNA) where: Base-Base interactions energy: -454.590 where: short stacking energy: -176.801 Base-Backbone interact. energy: -0.292 local terms energy: -156.528529 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -50.407 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: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -598.022966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.204899 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.001 local terms energy: -169.082566 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.480 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: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -581.362203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.362203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.761010 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.281 local terms energy: -152.827867 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -47.806 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -579.376839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.376839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.011565 (E_RNA) where: Base-Base interactions energy: -413.900 where: short stacking energy: -160.828 Base-Backbone interact. energy: -0.336 local terms energy: -165.775893 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -581.662707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.662707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.901038 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.002 local terms energy: -151.598179 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -523.757512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.757512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.567283 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.090 local terms energy: -144.945645 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -566.294629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.294629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.609982 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.002 local terms energy: -145.082042 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -553.812605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.812605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.142048 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -154.955 Base-Backbone interact. energy: -0.001 local terms energy: -140.124697 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -552.459812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.880053 (E_RNA) where: Base-Base interactions energy: -418.605 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.016 local terms energy: -134.259411 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -46.725 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: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -477.045383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.045383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.928729 (E_RNA) where: Base-Base interactions energy: -361.964 where: short stacking energy: -131.383 Base-Backbone interact. energy: -0.450 local terms energy: -116.514516 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -594.916974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.916974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010108 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.125 local terms energy: -163.363488 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -48.242 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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -595.613881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.613881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948005 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.000 local terms energy: -165.337403 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -586.788372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.788372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.396374 (E_RNA) where: Base-Base interactions energy: -432.362 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.001 local terms energy: -155.034250 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -51.186 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -588.205589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.583265 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.252 local terms energy: -163.048832 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -572.912359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.912359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.239110 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.003 local terms energy: -156.180574 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.751 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: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -525.408213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.408213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.391282 (E_RNA) where: Base-Base interactions energy: -380.842 where: short stacking energy: -142.267 Base-Backbone interact. energy: -1.212 local terms energy: -144.338067 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -556.484191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.484191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.947438 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.027 local terms energy: -139.567491 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -559.933472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.841690 (E_RNA) where: Base-Base interactions energy: -406.890 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.002 local terms energy: -154.256465 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -545.964014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.964014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.446497 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.001 local terms energy: -143.558037 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -486.779239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.779239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.264268 (E_RNA) where: Base-Base interactions energy: -362.777 where: short stacking energy: -136.809 Base-Backbone interact. energy: 0.460 local terms energy: -125.947169 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -600.179196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.179196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252952 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.001 local terms energy: -155.238339 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -49.499 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -597.447204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780017 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.000 local terms energy: -161.703769 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -595.728060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.728060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259077 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -166.530 Base-Backbone interact. energy: -0.000 local terms energy: -161.423915 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -578.144256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.144256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346749 (E_RNA) where: Base-Base interactions energy: -439.608 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.043 local terms energy: -138.695642 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -47.669 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -589.004714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.440192 (E_RNA) where: Base-Base interactions energy: -425.861 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.001 local terms energy: -163.577977 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -51.129 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: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -573.228424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.228424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314780 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.002 local terms energy: -149.771452 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.082 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: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -522.127646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.127646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.911386 (E_RNA) where: Base-Base interactions energy: -379.448 where: short stacking energy: -140.836 Base-Backbone interact. energy: 3.392 local terms energy: -146.855579 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -38.822 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: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -559.916389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.916389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191394 (E_RNA) where: Base-Base interactions energy: -416.887 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.239 local terms energy: -143.064782 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -51.279 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -552.651262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.651262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.006129 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.001 local terms energy: -140.296057 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -489.814592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.814592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.907142 (E_RNA) where: Base-Base interactions energy: -371.956 where: short stacking energy: -132.520 Base-Backbone interact. energy: 8.021 local terms energy: -128.972371 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -604.036021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.284535 (E_RNA) where: Base-Base interactions energy: -440.435 where: short stacking energy: -173.376 Base-Backbone interact. energy: -0.001 local terms energy: -163.848310 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -49.965 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: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -596.815495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.815495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.073716 (E_RNA) where: Base-Base interactions energy: -434.537 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.002 local terms energy: -162.535535 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -582.441198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.548369 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.009 local terms energy: -157.300357 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -49.383 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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -586.519736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.519736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.610595 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.002 local terms energy: -156.920765 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -593.469598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.469598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535556 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.005 local terms energy: -162.962169 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -568.118331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.118331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437299 (E_RNA) where: Base-Base interactions energy: -413.896 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.246 local terms energy: -154.295942 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.586991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.586991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.358920 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.007 local terms energy: -154.920947 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -508.152503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.152503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.174096 (E_RNA) where: Base-Base interactions energy: -388.080 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.330 local terms energy: -124.763923 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -547.517418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.371018 (E_RNA) where: Base-Base interactions energy: -404.577 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.631 local terms energy: -143.163644 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -487.544242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.544242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.555035 (E_RNA) where: Base-Base interactions energy: -349.985 where: short stacking energy: -138.727 Base-Backbone interact. energy: -0.172 local terms energy: -140.397812 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -609.921489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.921489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.279714 (E_RNA) where: Base-Base interactions energy: -441.082 where: short stacking energy: -172.916 Base-Backbone interact. energy: -0.000 local terms energy: -169.196945 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -593.525099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.765351 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.001 local terms energy: -158.516989 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -589.122361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.122361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.547194 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.000 local terms energy: -159.729641 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -593.003592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.003592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.357923 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -172.581 Base-Backbone interact. energy: -0.003 local terms energy: -161.577167 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -51.374 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: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -579.519858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.519858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.864405 (E_RNA) where: Base-Base interactions energy: -424.131 where: short stacking energy: -165.076 Base-Backbone interact. energy: -0.005 local terms energy: -155.728514 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -576.684865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.684865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.021058 (E_RNA) where: Base-Base interactions energy: -426.213 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.043 local terms energy: -150.764573 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -48.388 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -569.229181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.498646 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.124 local terms energy: -152.283907 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -47.959 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: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -565.734046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903119 (E_RNA) where: Base-Base interactions energy: -427.992 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.002 local terms energy: -137.908764 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -500.241965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.241965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.508086 (E_RNA) where: Base-Base interactions energy: -373.687 where: short stacking energy: -142.039 Base-Backbone interact. energy: 1.263 local terms energy: -129.083871 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -44.120 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -487.578697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.578697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.180477 (E_RNA) where: Base-Base interactions energy: -366.616 where: short stacking energy: -133.010 Base-Backbone interact. energy: 1.058 local terms energy: -127.622458 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 5.602 (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: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -607.551000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.551000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.219740 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.001 local terms energy: -172.304410 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -52.659 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -595.980429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.980429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.387170 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -169.107 Base-Backbone interact. energy: -0.001 local terms energy: -157.720681 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -606.821410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.996279 (E_RNA) where: Base-Base interactions energy: -435.139 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.041 local terms energy: -171.816016 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -51.640 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: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -584.907924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960927 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -166.662 Base-Backbone interact. energy: -0.001 local terms energy: -157.232790 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -576.550992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047603 (E_RNA) where: Base-Base interactions energy: -428.769 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.003 local terms energy: -148.274910 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -564.036305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.260212 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.006 local terms energy: -136.002409 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -568.759056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.759056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013250 (E_RNA) where: Base-Base interactions energy: -419.769 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.001 local terms energy: -149.242844 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.304 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -556.573560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.888419 (E_RNA) where: Base-Base interactions energy: -401.266 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.220 local terms energy: -155.402711 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -502.019384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.019384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558311 (E_RNA) where: Base-Base interactions energy: -370.129 where: short stacking energy: -142.569 Base-Backbone interact. energy: -0.046 local terms energy: -134.383157 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -485.899702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.899702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.227160 (E_RNA) where: Base-Base interactions energy: -369.264 where: short stacking energy: -123.795 Base-Backbone interact. energy: -0.251 local terms energy: -119.712697 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -606.732007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.732007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.755268 (E_RNA) where: Base-Base interactions energy: -433.785 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.041 local terms energy: -172.929351 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -596.340703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404934 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.002 local terms energy: -162.030976 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.845 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -588.311816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.311816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529606 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.042 local terms energy: -158.197109 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.852 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: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -588.667559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850964 (E_RNA) where: Base-Base interactions energy: -425.649 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.122 local terms energy: -163.080494 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -46.585 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -575.102313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.102313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.249777 (E_RNA) where: Base-Base interactions energy: -423.952 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.131 local terms energy: -152.166753 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -572.878748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.707605 (E_RNA) where: Base-Base interactions energy: -411.212 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.614 local terms energy: -163.340143 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -562.878905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.878905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.635988 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.077 local terms energy: -141.220250 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -560.472397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.623448 (E_RNA) where: Base-Base interactions energy: -416.182 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.005 local terms energy: -144.436842 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -496.729668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.729668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.658351 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -137.937 Base-Backbone interact. energy: 0.205 local terms energy: -124.343622 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -36.278 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: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -493.344814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.344814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.946237 (E_RNA) where: Base-Base interactions energy: -374.704 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.891 local terms energy: -120.351373 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -615.266737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.266737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.338046 (E_RNA) where: Base-Base interactions energy: -442.608 where: short stacking energy: -173.102 Base-Backbone interact. energy: -0.000 local terms energy: -172.729762 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.366 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -598.028970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.028970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.470937 (E_RNA) where: Base-Base interactions energy: -428.186 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.001 local terms energy: -170.283898 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -50.091 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -589.229803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.229803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459306 (E_RNA) where: Base-Base interactions energy: -431.624 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.004 local terms energy: -157.830625 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -48.552 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -576.439216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.711630 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -162.647 Base-Backbone interact. energy: -0.001 local terms energy: -149.852093 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -594.904255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.904255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.035366 (E_RNA) where: Base-Base interactions energy: -440.857 where: short stacking energy: -170.137 Base-Backbone interact. energy: -0.006 local terms energy: -154.171814 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -52.277 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: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -553.437009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563243 (E_RNA) where: Base-Base interactions energy: -413.488 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.051 local terms energy: -140.023894 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -48.619 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: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -556.954879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.954879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757732 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -155.042 Base-Backbone interact. energy: -0.001 local terms energy: -152.103582 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -559.374212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.374212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.453577 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.022 local terms energy: -147.628617 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -507.104686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.104686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.175753 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.274 local terms energy: -120.916990 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -476.147564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.147564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.495333 (E_RNA) where: Base-Base interactions energy: -350.590 where: short stacking energy: -130.397 Base-Backbone interact. energy: 3.768 local terms energy: -130.672756 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -611.157115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.157115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.307892 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.002 local terms energy: -173.973563 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -600.437885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.437885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.115783 (E_RNA) where: Base-Base interactions energy: -438.464 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.002 local terms energy: -162.650314 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -596.701732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.701732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.807163 (E_RNA) where: Base-Base interactions energy: -431.702 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.164 local terms energy: -164.940425 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.427 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: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -583.824664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.312122 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.004 local terms energy: -156.875952 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -580.073485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.908265 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.012 local terms energy: -157.322926 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -571.039098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.039098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348262 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.003 local terms energy: -153.163624 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -47.874 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: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -554.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859274 (E_RNA) where: Base-Base interactions energy: -407.255 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.069 local terms energy: -147.535066 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -553.887258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.063803 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -155.654 Base-Backbone interact. energy: 0.931 local terms energy: -152.696051 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -47.640 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: 377 Temperature: 1.300000 Total energy: -505.202455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.202455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026997 (E_RNA) where: Base-Base interactions energy: -370.117 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.912 local terms energy: -135.998205 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -483.770037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.770037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.870822 (E_RNA) where: Base-Base interactions energy: -348.635 where: short stacking energy: -135.868 Base-Backbone interact. energy: 4.591 local terms energy: -141.826742 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -601.962209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160979 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -167.431 Base-Backbone interact. energy: -0.172 local terms energy: -162.899074 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -599.331511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.331511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.571879 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.216 local terms energy: -165.159487 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -590.518817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.518817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.630374 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.015 local terms energy: -156.851838 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -50.398 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: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -580.802017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.802017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.344973 (E_RNA) where: Base-Base interactions energy: -426.800 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.569 local terms energy: -156.037446 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -574.837630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.837630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.341772 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.239 local terms energy: -160.936309 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -48.767 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: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -574.675274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.741096 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.011 local terms energy: -143.273707 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -563.284145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.607578 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -157.526 Base-Backbone interact. energy: -0.006 local terms energy: -153.449206 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.547 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: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -551.492399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.679176 (E_RNA) where: Base-Base interactions energy: -410.747 where: short stacking energy: -158.498 Base-Backbone interact. energy: -0.026 local terms energy: -140.906252 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -487.215348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.215348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.205250 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -136.005 Base-Backbone interact. energy: 3.828 local terms energy: -124.628096 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -489.126105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.126105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.892905 (E_RNA) where: Base-Base interactions energy: -368.014 where: short stacking energy: -141.656 Base-Backbone interact. energy: 0.052 local terms energy: -124.930280 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -608.009862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.009862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281520 (E_RNA) where: Base-Base interactions energy: -440.298 where: short stacking energy: -169.686 Base-Backbone interact. energy: -0.015 local terms energy: -167.967773 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.982 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -600.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184940 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -165.133922 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -51.341 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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -587.261005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.261005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492472 (E_RNA) where: Base-Base interactions energy: -432.069 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.051 local terms energy: -155.372320 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -580.181325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.447911 (E_RNA) where: Base-Base interactions energy: -426.456 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -153.990555 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -48.868 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -577.617433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.808396 (E_RNA) where: Base-Base interactions energy: -426.193 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.002 local terms energy: -152.471168 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -576.675226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.675226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.158441 (E_RNA) where: Base-Base interactions energy: -428.214 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.002 local terms energy: -148.942692 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -572.183647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602896 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.281 local terms energy: -157.884479 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.419 (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: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -549.648798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293554 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.029 local terms energy: -137.769587 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -48.806 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: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -490.234896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.234896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.223769 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.064 local terms energy: -123.164782 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -37.964 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -469.351963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.351963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.681765 (E_RNA) where: Base-Base interactions energy: -355.607 where: short stacking energy: -132.054 Base-Backbone interact. energy: 4.597 local terms energy: -126.671740 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 8.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -608.013432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.013432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.228065 (E_RNA) where: Base-Base interactions energy: -444.098 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.148 local terms energy: -163.982485 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.963 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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -605.057536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.057536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.467135 (E_RNA) where: Base-Base interactions energy: -439.728 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.003 local terms energy: -165.736482 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -583.184370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.184370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428301 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -156.172083 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -579.936963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.936963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.087393 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.211 local terms energy: -151.256927 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -576.030585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.030585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383203 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.006 local terms energy: -151.501532 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -571.997241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.997241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165592 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.619 local terms energy: -148.392554 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -556.197645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.197645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.078421 (E_RNA) where: Base-Base interactions energy: -412.948 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.006 local terms energy: -144.124252 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -547.553168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657372 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.576 local terms energy: -139.269256 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -488.149437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.149437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290513 (E_RNA) where: Base-Base interactions energy: -356.729 where: short stacking energy: -137.681 Base-Backbone interact. energy: 4.905 local terms energy: -138.467062 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -462.461708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.461708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.722790 (E_RNA) where: Base-Base interactions energy: -343.200 where: short stacking energy: -126.281 Base-Backbone interact. energy: 0.020 local terms energy: -123.542508 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -604.220023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.220023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.359775 (E_RNA) where: Base-Base interactions energy: -446.631 where: short stacking energy: -171.307 Base-Backbone interact. energy: -0.001 local terms energy: -157.728260 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -51.283 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: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -597.331169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.331169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557635 (E_RNA) where: Base-Base interactions energy: -432.693 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.001 local terms energy: -164.863242 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -589.807449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.807449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.059401 (E_RNA) where: Base-Base interactions energy: -434.405 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.001 local terms energy: -155.653503 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -584.406925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.406925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916863 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.001 local terms energy: -153.612327 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -572.104527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.104527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.176517 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.044 local terms energy: -160.013391 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -49.930 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: 381 Temperature: 1.150000 Total energy: -573.094966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.224075 (E_RNA) where: Base-Base interactions energy: -425.206 where: short stacking energy: -156.051 Base-Backbone interact. energy: -0.005 local terms energy: -148.012250 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -562.838383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.838383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013189 (E_RNA) where: Base-Base interactions energy: -412.596 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.005 local terms energy: -150.412410 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -574.598044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.598044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.089013 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.002 local terms energy: -149.363464 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -487.699734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.699734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.154486 (E_RNA) where: Base-Base interactions energy: -355.228 where: short stacking energy: -134.226 Base-Backbone interact. energy: 5.752 local terms energy: -141.678304 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -472.626323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.626323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.412513 (E_RNA) where: Base-Base interactions energy: -351.901 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.153 local terms energy: -124.358853 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -33.309 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -609.430183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.430183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.050161 (E_RNA) where: Base-Base interactions energy: -442.642 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.042 local terms energy: -167.365413 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -599.384751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.384751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.732362 (E_RNA) where: Base-Base interactions energy: -439.395 where: short stacking energy: -171.556 Base-Backbone interact. energy: -0.041 local terms energy: -160.295934 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -50.253 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: 382 Temperature: 1.000000 Total energy: -591.686452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.686452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123176 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -169.719 Base-Backbone interact. energy: -0.172 local terms energy: -157.755272 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.407 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: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -584.334227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.334227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.493369 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.001 local terms energy: -157.218698 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -48.162 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -553.342343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.326900 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.000 local terms energy: -155.908047 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.273 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: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -574.850850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.247041 (E_RNA) where: Base-Base interactions energy: -420.426 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.001 local terms energy: -154.819712 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.255 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -568.679034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.172750 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.001 local terms energy: -152.717364 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -51.670 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: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -549.431834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.431834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.000283 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.000 local terms energy: -144.113234 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -484.556640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.933080 (E_RNA) where: Base-Base interactions energy: -363.983 where: short stacking energy: -134.527 Base-Backbone interact. energy: 1.924 local terms energy: -124.874316 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -471.953667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.953667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.507897 (E_RNA) where: Base-Base interactions energy: -347.833 where: short stacking energy: -128.190 Base-Backbone interact. energy: -0.052 local terms energy: -128.622292 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -606.502219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.502219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.771016 (E_RNA) where: Base-Base interactions energy: -442.507 where: short stacking energy: -170.874 Base-Backbone interact. energy: -0.002 local terms energy: -164.262333 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -49.634 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: 383 Temperature: 0.950000 Total energy: -603.392158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.392158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.753588 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.004 local terms energy: -161.113934 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -589.692631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.692631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.032966 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.001 local terms energy: -161.383934 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -49.161 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -589.325699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640004 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -168.015 Base-Backbone interact. energy: 0.860 local terms energy: -155.006836 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.603 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -562.276175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.276175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830381 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.001 local terms energy: -151.034935 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -573.749302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.749302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.241423 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.000 local terms energy: -158.705344 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -567.691024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.691024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.133497 (E_RNA) where: Base-Base interactions energy: -419.217 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.868 local terms energy: -148.048473 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -47.786 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: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -552.999821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.216913 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.313 local terms energy: -135.904416 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -492.702240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.702240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.724145 (E_RNA) where: Base-Base interactions energy: -366.731 where: short stacking energy: -142.179 Base-Backbone interact. energy: 1.637 local terms energy: -128.629924 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -493.169570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.169570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.715572 (E_RNA) where: Base-Base interactions energy: -374.600 where: short stacking energy: -136.688 Base-Backbone interact. energy: 0.788 local terms energy: -124.904363 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 5.546 (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: 384 Temperature: 0.900000 Total energy: -602.268599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.489971 (E_RNA) where: Base-Base interactions energy: -438.671 where: short stacking energy: -164.884 Base-Backbone interact. energy: -0.002 local terms energy: -163.817064 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -600.680568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.680568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773205 (E_RNA) where: Base-Base interactions energy: -438.674 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.122 local terms energy: -161.977289 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.974 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -592.405051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.405051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.554583 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.245 local terms energy: -160.966531 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -595.328308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.793435 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.001 local terms energy: -162.129384 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -575.342261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.342261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598248 (E_RNA) where: Base-Base interactions energy: -427.093 where: short stacking energy: -158.001 Base-Backbone interact. energy: -0.005 local terms energy: -148.500640 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -560.471167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.940257 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.610 local terms energy: -148.533687 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.709 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -581.845169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.219873 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.000 local terms energy: -162.262242 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.719 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -566.413321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.413321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.701844 (E_RNA) where: Base-Base interactions energy: -422.609 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.000 local terms energy: -147.108715 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -494.356863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.356863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.722028 (E_RNA) where: Base-Base interactions energy: -369.832 where: short stacking energy: -132.577 Base-Backbone interact. energy: 0.664 local terms energy: -130.554074 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -473.559023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.559023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493642 (E_RNA) where: Base-Base interactions energy: -338.873 where: short stacking energy: -127.282 Base-Backbone interact. energy: -0.507 local terms energy: -138.721488 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -606.634810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.655920 (E_RNA) where: Base-Base interactions energy: -442.895 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.001 local terms energy: -163.759608 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -596.413761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.413761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.697583 (E_RNA) where: Base-Base interactions energy: -430.384 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -166.312607 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -599.709036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.709036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.862069 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.289 local terms energy: -161.698913 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.072 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: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -580.753027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.185496 (E_RNA) where: Base-Base interactions energy: -421.668 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.001 local terms energy: -159.516397 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.169 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: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -576.417758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.417758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.813800 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.240 local terms energy: -144.946476 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -579.460331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.869953 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.002 local terms energy: -152.829238 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.894 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: 385 Temperature: 1.200000 Total energy: -552.125496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.678382 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.100 local terms energy: -149.599523 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -46.528 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: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -482.848486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.848486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.749879 (E_RNA) where: Base-Base interactions energy: -358.703 where: short stacking energy: -133.940 Base-Backbone interact. energy: 0.435 local terms energy: -125.482054 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -37.826 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: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -552.717210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344923 (E_RNA) where: Base-Base interactions energy: -403.344 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.878 local terms energy: -149.483395 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.628 (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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -476.985984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.985984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.823010 (E_RNA) where: Base-Base interactions energy: -353.044 where: short stacking energy: -133.107 Base-Backbone interact. energy: -0.371 local terms energy: -126.407899 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 2.837 (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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -605.324793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.324793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.483260 (E_RNA) where: Base-Base interactions energy: -446.624 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.216 local terms energy: -158.643595 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -592.583532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.583532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859517 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -164.912 Base-Backbone interact. energy: -0.009 local terms energy: -162.460192 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -586.306959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.306959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667237 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.000 local terms energy: -156.468373 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -49.770 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: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -587.811662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.811662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.215627 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.123 local terms energy: -163.774155 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -577.369558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.762644 (E_RNA) where: Base-Base interactions energy: -433.025 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.000 local terms energy: -144.736893 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -571.102445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.326421 (E_RNA) where: Base-Base interactions energy: -418.683 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.291 local terms energy: -152.351768 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -558.493962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.493962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.689400 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -158.550 Base-Backbone interact. energy: 0.047 local terms energy: -142.208143 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.958 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: 386 Temperature: 1.250000 Total energy: -499.435674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.435674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.257263 (E_RNA) where: Base-Base interactions energy: -362.382 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.932 local terms energy: -136.943573 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -547.366893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.366893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669371 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.006 local terms energy: -151.265675 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -473.642489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.642489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.303179 (E_RNA) where: Base-Base interactions energy: -356.325 where: short stacking energy: -127.672 Base-Backbone interact. energy: -0.002 local terms energy: -118.891352 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -605.298844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.298844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.444448 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -171.121 Base-Backbone interact. energy: -0.001 local terms energy: -160.381156 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -51.875 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: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -589.888208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.295764 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.008 local terms energy: -163.479766 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -598.742456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.742456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811896 (E_RNA) where: Base-Base interactions energy: -434.832 where: short stacking energy: -174.080 Base-Backbone interact. energy: -0.000 local terms energy: -164.123761 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -597.955702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.081393 (E_RNA) where: Base-Base interactions energy: -432.156 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.005 local terms energy: -165.920743 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.521 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: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -578.277882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.277882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594297 (E_RNA) where: Base-Base interactions energy: -422.167 where: short stacking energy: -152.954 Base-Backbone interact. energy: -0.005 local terms energy: -156.422159 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -50.079 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: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -565.149110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603567 (E_RNA) where: Base-Base interactions energy: -421.278 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.448 local terms energy: -143.877472 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -49.889 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -559.265799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673772 (E_RNA) where: Base-Base interactions energy: -416.726 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.005 local terms energy: -142.942619 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -48.242 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: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -556.192088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.192088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.313596 (E_RNA) where: Base-Base interactions energy: -415.652 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.019 local terms energy: -142.572662 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -503.624945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.624945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.257518 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -134.341 Base-Backbone interact. energy: 3.811 local terms energy: -135.923557 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -471.334913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.334913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.771866 (E_RNA) where: Base-Base interactions energy: -356.892 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.147 local terms energy: -115.917585 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -603.723310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.723310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.890468 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -170.625 Base-Backbone interact. energy: -0.041 local terms energy: -167.240473 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -49.323 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: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -591.947120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.947120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311523 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.141 local terms energy: -158.471982 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -592.237718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.237718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.412400 (E_RNA) where: Base-Base interactions energy: -438.705 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.000 local terms energy: -153.706816 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.151479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.151479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285501 (E_RNA) where: Base-Base interactions energy: -429.986 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.041 local terms energy: -156.617936 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -577.536689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.536689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298336 (E_RNA) where: Base-Base interactions energy: -431.792 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.010 local terms energy: -146.495397 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -580.730863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007153 (E_RNA) where: Base-Base interactions energy: -427.477 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.000 local terms energy: -153.529621 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -51.276 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -561.285653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.579336 (E_RNA) where: Base-Base interactions energy: -417.185 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.134 local terms energy: -147.320923 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -553.190192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022132 (E_RNA) where: Base-Base interactions energy: -415.785 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.001 local terms energy: -138.362549 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -495.223106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.223106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.569524 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -133.532 Base-Backbone interact. energy: 0.167 local terms energy: -133.638527 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 4.346 (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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -482.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.920838 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -132.380 Base-Backbone interact. energy: 0.114 local terms energy: -117.103181 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -605.229447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.524979 (E_RNA) where: Base-Base interactions energy: -435.979 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.001 local terms energy: -169.562068 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -595.798136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.798136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.943239 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.003 local terms energy: -167.131504 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.180703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393983 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.082 local terms energy: -159.089110 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -586.619888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.619888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.336045 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.019 local terms energy: -160.023326 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -574.999286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094596 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.156 local terms energy: -159.748558 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -573.965815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.965815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.143928 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.211 local terms energy: -147.825550 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.178 (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: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -566.285713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.619228 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.249 local terms energy: -152.904005 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -48.961 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: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -559.084749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.084749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.465021 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.002 local terms energy: -146.964082 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -504.427847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.427847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.399498 (E_RNA) where: Base-Base interactions energy: -377.192 where: short stacking energy: -140.467 Base-Backbone interact. energy: -0.923 local terms energy: -129.284752 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -501.990380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.990380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706216 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -143.881 Base-Backbone interact. energy: -0.050 local terms energy: -125.059486 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.013447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.013447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165700 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.004 local terms energy: -167.264226 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -52.427 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -593.385131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.385131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.852864 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.001 local terms energy: -161.245968 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -581.773068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.773068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.235845 (E_RNA) where: Base-Base interactions energy: -424.486 where: short stacking energy: -162.330 Base-Backbone interact. energy: -0.003 local terms energy: -157.746463 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -51.715 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: 4, replica: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -579.285857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.285857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.698261 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.004 local terms energy: -151.524295 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -587.742794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.742794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.135922 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.001 local terms energy: -161.235460 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -575.237959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986491 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.008 local terms energy: -152.554012 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -49.745 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: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -569.862734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.862734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.438712 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.001 local terms energy: -149.328221 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -557.885528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.885528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693923 (E_RNA) where: Base-Base interactions energy: -421.134 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.004 local terms energy: -139.303487 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -516.234092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.234092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.581626 (E_RNA) where: Base-Base interactions energy: -385.403 where: short stacking energy: -151.463 Base-Backbone interact. energy: 0.288 local terms energy: -132.327995 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -487.879740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.879740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.426523 (E_RNA) where: Base-Base interactions energy: -365.492 where: short stacking energy: -141.242 Base-Backbone interact. energy: -1.493 local terms energy: -123.441870 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -605.699748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.699748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103084 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.252 local terms energy: -163.595975 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -52.029 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -604.662666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.935248 (E_RNA) where: Base-Base interactions energy: -437.887 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.171 local terms energy: -166.877115 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.090 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -593.049911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.049911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443957 (E_RNA) where: Base-Base interactions energy: -429.578 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.001 local terms energy: -164.292327 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.394 (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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -586.491173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.491173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834449 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -160.741 Base-Backbone interact. energy: -0.009 local terms energy: -158.248376 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -50.470 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: 391 Temperature: 1.100000 Total energy: -572.574623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.574623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825829 (E_RNA) where: Base-Base interactions energy: -426.818 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.001 local terms energy: -146.007270 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -573.087325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.087325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334080 (E_RNA) where: Base-Base interactions energy: -417.055 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.040 local terms energy: -156.239548 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -556.982255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.989374 (E_RNA) where: Base-Base interactions energy: -414.509 where: short stacking energy: -156.781 Base-Backbone interact. energy: -0.285 local terms energy: -142.194962 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -516.604046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.604046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.825158 (E_RNA) where: Base-Base interactions energy: -400.896 where: short stacking energy: -152.941 Base-Backbone interact. energy: -0.002 local terms energy: -116.482285 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -550.855830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.326881 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -163.499 Base-Backbone interact. energy: -0.003 local terms energy: -141.722373 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -488.289280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.697236 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -128.716 Base-Backbone interact. energy: -0.793 local terms energy: -143.177569 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 9.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -603.083558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.083558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.190867 (E_RNA) where: Base-Base interactions energy: -437.916 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.001 local terms energy: -165.273329 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.644 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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -597.354653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.354653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.488619 (E_RNA) where: Base-Base interactions energy: -434.653 where: short stacking energy: -163.203 Base-Backbone interact. energy: -0.008 local terms energy: -162.828236 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -48.712 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -591.018864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346068 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.482 local terms energy: -164.709384 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -584.609870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.874644 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.000 local terms energy: -162.535812 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -583.335038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.335038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988571 (E_RNA) where: Base-Base interactions energy: -425.790 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.003 local terms energy: -158.195757 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -572.732444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.732444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913982 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.001 local terms energy: -149.865594 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -568.954876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.954876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253620 (E_RNA) where: Base-Base interactions energy: -419.089 where: short stacking energy: -160.586 Base-Backbone interact. energy: -0.005 local terms energy: -150.159820 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -506.259618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.625967 (E_RNA) where: Base-Base interactions energy: -380.127 where: short stacking energy: -145.639 Base-Backbone interact. energy: 0.472 local terms energy: -129.075167 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -547.946845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.946845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.276065 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.080 local terms energy: -139.658631 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -480.383215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.383215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504345 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -134.391 Base-Backbone interact. energy: 2.789 local terms energy: -120.089733 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 4.121 (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: 393 Temperature: 0.900000 Total energy: -620.074062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.074062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286705 (E_RNA) where: Base-Base interactions energy: -446.636 where: short stacking energy: -174.669 Base-Backbone interact. energy: -0.123 local terms energy: -173.527843 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -596.888934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986977 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.001 local terms energy: -170.412247 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.103 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: 5 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -589.992066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.347152 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.611 local terms energy: -161.090229 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.049 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -583.539447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.539447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850961 (E_RNA) where: Base-Base interactions energy: -415.093 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.279 local terms energy: -168.478064 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -50.611 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -578.701774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.701774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.055349 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -168.570 Base-Backbone interact. energy: 1.559 local terms energy: -149.977220 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -561.592494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.592494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658405 (E_RNA) where: Base-Base interactions energy: -415.915 where: short stacking energy: -155.797 Base-Backbone interact. energy: 0.071 local terms energy: -145.814405 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -562.963837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.323145 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.001 local terms energy: -151.039744 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -555.767860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150874 (E_RNA) where: Base-Base interactions energy: -400.015 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.001 local terms energy: -156.135290 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -508.183506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.183506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.917854 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.454 local terms energy: -128.935965 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -494.535477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.535477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.657400 (E_RNA) where: Base-Base interactions energy: -368.730 where: short stacking energy: -140.569 Base-Backbone interact. energy: 0.638 local terms energy: -127.565369 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -599.006385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.006385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.258981 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.001 local terms energy: -164.506357 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -600.568479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.843228 (E_RNA) where: Base-Base interactions energy: -436.407 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.005 local terms energy: -164.431114 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.230 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: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -586.339022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.339022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.561361 (E_RNA) where: Base-Base interactions energy: -435.200 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.008 local terms energy: -151.353800 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -584.682912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.682912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.983947 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.292 local terms energy: -165.252151 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -48.490 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: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -576.978803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.978803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293959 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.149 local terms energy: -153.550229 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -51.014 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -578.861474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143469 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -152.094460 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -563.473493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.473493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.838708 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.293 local terms energy: -147.103475 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -551.145473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.145473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.189028 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.002 local terms energy: -129.733092 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -47.282 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -493.672901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.672901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.634431 (E_RNA) where: Base-Base interactions energy: -359.197 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.442 local terms energy: -138.994734 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -511.044090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.044090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.105094 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.050 local terms energy: -122.515058 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -599.059022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.219635 (E_RNA) where: Base-Base interactions energy: -434.660 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.000 local terms energy: -164.559126 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -48.830 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: 395 Temperature: 0.950000 Total energy: -605.080655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.080655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.408994 (E_RNA) where: Base-Base interactions energy: -432.374 where: short stacking energy: -167.197 Base-Backbone interact. energy: -0.001 local terms energy: -173.034675 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -50.769 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: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -596.149339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.539920 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -164.540 Base-Backbone interact. energy: 1.430 local terms energy: -163.442612 where: bonds (distance) C4'-P energy: -33.764 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -585.493909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.493909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.730618 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.003 local terms energy: -157.463755 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -50.984 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: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -589.056033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.056033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.583120 (E_RNA) where: Base-Base interactions energy: -430.324 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.001 local terms energy: -159.258460 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -52.095 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -579.105545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.105545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.700847 (E_RNA) where: Base-Base interactions energy: -423.192 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.001 local terms energy: -156.507699 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.156 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: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -559.011570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.011570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352074 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -159.099 Base-Backbone interact. energy: -0.045 local terms energy: -147.838714 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -558.501184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.183947 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -159.657 Base-Backbone interact. energy: -0.000 local terms energy: -149.991060 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -510.780832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.780832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.402567 (E_RNA) where: Base-Base interactions energy: -369.008 where: short stacking energy: -144.431 Base-Backbone interact. energy: 2.664 local terms energy: -145.058960 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -41.995 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -516.930505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.930505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.383853 (E_RNA) where: Base-Base interactions energy: -385.816 where: short stacking energy: -139.652 Base-Backbone interact. energy: -0.285 local terms energy: -131.282592 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -607.247407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.247407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.613445 (E_RNA) where: Base-Base interactions energy: -441.282 where: short stacking energy: -174.653 Base-Backbone interact. energy: -0.000 local terms energy: -167.247586 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.366 (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: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -603.153757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.153757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.348048 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.014 local terms energy: -169.608085 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -604.114503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.114503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.303467 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.000 local terms energy: -162.954322 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.012 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: 396 Temperature: 1.050000 Total energy: -590.354497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.513768 (E_RNA) where: Base-Base interactions energy: -436.350 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.001 local terms energy: -154.162773 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -50.145 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: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -580.912082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.912082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.242987 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.002 local terms energy: -148.276154 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -46.244 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -571.408496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.778922 (E_RNA) where: Base-Base interactions energy: -423.323 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.002 local terms energy: -148.454479 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -568.922588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.922588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.402416 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.000 local terms energy: -156.566858 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -560.012008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.012008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.351725 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.022 local terms energy: -149.580084 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -525.372495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.372495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739019 (E_RNA) where: Base-Base interactions energy: -396.421 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.007 local terms energy: -129.310968 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -496.444076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.444076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.830774 (E_RNA) where: Base-Base interactions energy: -382.339 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.790 local terms energy: -120.701329 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -36.812 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -602.808566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.808566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.096340 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.001 local terms energy: -166.150868 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -48.075 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -606.316647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.316647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.423074 (E_RNA) where: Base-Base interactions energy: -432.576 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.159 local terms energy: -173.687472 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -594.809822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037505 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -169.648 Base-Backbone interact. energy: -0.002 local terms energy: -159.789639 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -52.045 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: 397 Temperature: 1.050000 Total energy: -588.135844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428329 (E_RNA) where: Base-Base interactions energy: -434.998 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.450 local terms energy: -152.980411 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -48.259 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: 397 Temperature: 1.100000 Total energy: -579.566698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.688270 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -161.573 Base-Backbone interact. energy: -0.026 local terms energy: -153.852738 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -573.276889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.580851 (E_RNA) where: Base-Base interactions energy: -423.782 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.083 local terms energy: -150.867206 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -556.942644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.942644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.188372 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.001 local terms energy: -137.747988 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -567.258338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.258338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.464635 (E_RNA) where: Base-Base interactions energy: -420.371 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.167 local terms energy: -146.927540 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -49.355 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: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -530.426794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.710027 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -148.701 Base-Backbone interact. energy: -0.210 local terms energy: -143.295009 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -496.404368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.404368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191087 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -131.360 Base-Backbone interact. energy: -0.346 local terms energy: -128.671306 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -605.432311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.432311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.524641 (E_RNA) where: Base-Base interactions energy: -450.345 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.178319 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -49.196 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: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -598.963360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.963360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.358002 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -171.342 Base-Backbone interact. energy: -0.000 local terms energy: -165.142858 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -591.333944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.333944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.421710 (E_RNA) where: Base-Base interactions energy: -439.013 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.122 local terms energy: -152.286364 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -52.067 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: 5 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -592.734384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.734384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.883103 (E_RNA) where: Base-Base interactions energy: -430.294 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.587 local terms energy: -162.001784 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.996 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: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.682327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.682327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.016737 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -160.973 Base-Backbone interact. energy: -0.002 local terms energy: -161.032594 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -575.333272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.333272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.463690 (E_RNA) where: Base-Base interactions energy: -432.865 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.323 local terms energy: -142.276173 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -49.603 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -564.024678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.024678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.332755 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.000 local terms energy: -144.015986 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -47.430 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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -563.066709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782729 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.002 local terms energy: -154.865465 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -536.971050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.971050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924591 (E_RNA) where: Base-Base interactions energy: -402.703 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.053 local terms energy: -135.168030 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -491.643813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.643813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.939539 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -140.998 Base-Backbone interact. energy: 2.093 local terms energy: -127.276815 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -40.410 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -604.672589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.672589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.037578 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.002 local terms energy: -165.124192 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -596.993699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.993699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.339560 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.126 local terms energy: -161.415218 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -589.838218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.838218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.192825 (E_RNA) where: Base-Base interactions energy: -430.462 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.279 local terms energy: -159.451491 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.531 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: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -596.227322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.227322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089709 (E_RNA) where: Base-Base interactions energy: -438.993 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.004 local terms energy: -158.092203 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -50.123 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: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -588.745925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.745925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962606 (E_RNA) where: Base-Base interactions energy: -433.383 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.003 local terms energy: -155.576680 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.022 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -570.989292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.314086 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.636 local terms energy: -148.219125 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -49.874 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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -559.285492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.285492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670031 (E_RNA) where: Base-Base interactions energy: -418.946 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.006 local terms energy: -140.717786 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -554.997564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.997564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752357 (E_RNA) where: Base-Base interactions energy: -399.874 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.572 local terms energy: -155.305845 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -535.496350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.496350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.921271 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.003 local terms energy: -125.737940 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -502.157297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.157297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.853904 (E_RNA) where: Base-Base interactions energy: -369.229 where: short stacking energy: -137.553 Base-Backbone interact. energy: 3.280 local terms energy: -136.905285 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -601.404144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.404144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651131 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -157.593939 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -594.933032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.933032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409617 (E_RNA) where: Base-Base interactions energy: -434.827 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.001 local terms energy: -160.581415 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -591.398087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.720395 (E_RNA) where: Base-Base interactions energy: -429.967 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.005 local terms energy: -161.749136 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -591.489698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260762 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -167.617 Base-Backbone interact. energy: -0.395 local terms energy: -159.246415 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -50.420 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: 9 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -578.153149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.153149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.489383 (E_RNA) where: Base-Base interactions energy: -427.974 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.001 local terms energy: -150.514592 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.013 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: 400 Temperature: 1.150000 Total energy: -576.856929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.856929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.044002 (E_RNA) where: Base-Base interactions energy: -418.932 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.001 local terms energy: -158.110361 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -564.002332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.002332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.687987 (E_RNA) where: Base-Base interactions energy: -412.489 where: short stacking energy: -161.035 Base-Backbone interact. energy: -0.156 local terms energy: -152.043332 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -548.600700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.600700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.817459 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.004 local terms energy: -134.827508 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -543.993205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361831 (E_RNA) where: Base-Base interactions energy: -409.647 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.227 local terms energy: -134.488113 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -500.599955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.599955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.568728 (E_RNA) where: Base-Base interactions energy: -372.842 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.104 local terms energy: -133.622301 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -44.731 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: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -599.913795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.913795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.184768 (E_RNA) where: Base-Base interactions energy: -432.900 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.214 local terms energy: -167.070619 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -48.610 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -606.284699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439028 (E_RNA) where: Base-Base interactions energy: -444.970 where: short stacking energy: -170.198 Base-Backbone interact. energy: -0.004 local terms energy: -161.465350 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.598 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: 401 Temperature: 1.000000 Total energy: -594.652973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.652973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.837870 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.000 local terms energy: -163.106210 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -584.624465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.624465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.932814 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.003 local terms energy: -159.484323 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -47.795 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: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -584.532890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.532890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.099277 (E_RNA) where: Base-Base interactions energy: -431.778 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.194 local terms energy: -153.127135 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -561.879462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407956 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.755 local terms energy: -154.035237 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -569.030652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566263 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.000 local terms energy: -157.570748 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -552.875278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.727883 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.017 local terms energy: -145.928657 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -546.354532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.354532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.604941 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.004 local terms energy: -146.177848 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -501.384012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.384012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.470555 (E_RNA) where: Base-Base interactions energy: -371.370 where: short stacking energy: -144.916 Base-Backbone interact. energy: -0.735 local terms energy: -133.365076 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -602.188000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.188000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801041 (E_RNA) where: Base-Base interactions energy: -435.866 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.289 local terms energy: -166.645921 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -610.374797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.374797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.699019 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -170.888 Base-Backbone interact. energy: -0.413 local terms energy: -167.628863 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -50.524 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: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -594.338288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.338288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.663065 (E_RNA) where: Base-Base interactions energy: -428.996 where: short stacking energy: -166.666 Base-Backbone interact. energy: -0.005 local terms energy: -165.662261 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.567 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: 402 Temperature: 1.050000 Total energy: -585.604738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.604738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.692970 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.002 local terms energy: -165.543766 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -568.739874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618650 (E_RNA) where: Base-Base interactions energy: -419.648 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.001 local terms energy: -149.969798 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -568.981990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.981990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171147 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.001 local terms energy: -144.622025 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -561.287854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.424669 (E_RNA) where: Base-Base interactions energy: -415.951 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.010 local terms energy: -145.463536 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -546.241988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.607892 (E_RNA) where: Base-Base interactions energy: -413.461 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.127 local terms energy: -133.019865 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -45.994 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: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -546.939013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.939013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.180204 (E_RNA) where: Base-Base interactions energy: -409.808 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.002 local terms energy: -137.370253 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -485.910696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.910696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.634812 (E_RNA) where: Base-Base interactions energy: -363.807 where: short stacking energy: -132.220 Base-Backbone interact. energy: 2.980 local terms energy: -133.808462 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 8.724 (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: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -606.094666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.094666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.408485 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.001 local terms energy: -170.520093 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.410 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -600.959595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.959595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.008070 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -168.253 Base-Backbone interact. energy: -1.150 local terms energy: -167.506961 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.075 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: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -597.877390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.877390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128028 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.042 local terms energy: -167.686883 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -579.937143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.281497 (E_RNA) where: Base-Base interactions energy: -424.657 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.001 local terms energy: -155.622925 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -49.857 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: 403 Temperature: 1.100000 Total energy: -582.662371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.662371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.948847 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.001 local terms energy: -161.538623 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -51.440 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -570.771591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.837118 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.239 local terms energy: -160.228343 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -569.459603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.459603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.625229 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.004 local terms energy: -149.991887 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.066 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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -542.612312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.612312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799156 (E_RNA) where: Base-Base interactions energy: -414.483 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.002 local terms energy: -128.315006 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -543.356544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.356544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.870773 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.327 local terms energy: -132.896689 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -504.725209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.725209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.461413 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -135.644 Base-Backbone interact. energy: 1.423 local terms energy: -123.138821 where: bonds (distance) C4'-P energy: -10.836 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -607.564221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.564221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.698938 (E_RNA) where: Base-Base interactions energy: -444.880 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.002 local terms energy: -163.448191 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -596.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.953188 (E_RNA) where: Base-Base interactions energy: -437.647 where: short stacking energy: -168.687 Base-Backbone interact. energy: -0.043 local terms energy: -159.262774 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.486 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -583.528194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.528194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.614044 (E_RNA) where: Base-Base interactions energy: -429.823 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.125 local terms energy: -153.665596 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -593.410200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.410200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.760718 (E_RNA) where: Base-Base interactions energy: -433.661 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.001 local terms energy: -160.098360 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -573.392888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.679093 (E_RNA) where: Base-Base interactions energy: -431.058 where: short stacking energy: -171.366 Base-Backbone interact. energy: -0.047 local terms energy: -142.574444 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -48.506 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: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -579.145046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324246 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.002 local terms energy: -160.631308 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -568.227332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.049285 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.004 local terms energy: -151.048556 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -531.488128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.488128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.814664 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -154.770 Base-Backbone interact. energy: -0.241 local terms energy: -124.339860 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -551.193478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.193478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.492403 (E_RNA) where: Base-Base interactions energy: -411.827 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.013 local terms energy: -140.107619 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -483.405358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.405358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285082 (E_RNA) where: Base-Base interactions energy: -364.308 where: short stacking energy: -131.667 Base-Backbone interact. energy: -1.080 local terms energy: -118.897026 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -607.707708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.853522 (E_RNA) where: Base-Base interactions energy: -442.005 where: short stacking energy: -171.621 Base-Backbone interact. energy: -0.041 local terms energy: -165.949218 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -595.776650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.776650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.246045 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.280 local terms energy: -168.002501 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -591.707635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.707635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.216756 (E_RNA) where: Base-Base interactions energy: -433.650 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.012 local terms energy: -158.554761 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.953 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -592.671696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.671696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895705 (E_RNA) where: Base-Base interactions energy: -432.054 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.158 local terms energy: -160.683770 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -50.351 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -575.970234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.970234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778444 (E_RNA) where: Base-Base interactions energy: -426.989 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.004 local terms energy: -149.785042 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.665 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -575.952245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.952245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.261292 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.001 local terms energy: -148.923135 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -561.218968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686000 (E_RNA) where: Base-Base interactions energy: -429.423 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.002 local terms energy: -132.260144 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -47.394 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: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -544.960969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.960969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.012667 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.003 local terms energy: -131.213755 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.052 (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: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -532.204398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.204398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.845634 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.003 local terms energy: -134.225257 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -486.422510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.422510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.434553 (E_RNA) where: Base-Base interactions energy: -360.335 where: short stacking energy: -131.276 Base-Backbone interact. energy: -1.844 local terms energy: -128.255107 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -606.609907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.609907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632609 (E_RNA) where: Base-Base interactions energy: -445.120 where: short stacking energy: -169.905 Base-Backbone interact. energy: -0.001 local terms energy: -161.511463 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -596.963252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.963252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.446673 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.002 local terms energy: -171.525565 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -591.289013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.289013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.640429 (E_RNA) where: Base-Base interactions energy: -435.285 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.001 local terms energy: -156.354369 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -47.826 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: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -587.986885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.986885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.032418 (E_RNA) where: Base-Base interactions energy: -428.591 where: short stacking energy: -164.274 Base-Backbone interact. energy: -0.000 local terms energy: -159.441386 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -582.048777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.048777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.513093 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.001 local terms energy: -153.100633 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -572.351371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.351371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442776 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -162.721 Base-Backbone interact. energy: -0.003 local terms energy: -145.017207 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -49.639 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -554.140942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330318 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -159.654 Base-Backbone interact. energy: 0.037 local terms energy: -135.105773 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -47.104 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -561.238156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.238156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.368148 (E_RNA) where: Base-Base interactions energy: -415.957 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.004 local terms energy: -145.406889 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -532.605072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.605072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.830212 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -151.634 Base-Backbone interact. energy: -0.582 local terms energy: -130.694807 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -473.350449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.350449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.272566 (E_RNA) where: Base-Base interactions energy: -350.186 where: short stacking energy: -124.954 Base-Backbone interact. energy: 1.931 local terms energy: -131.017531 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -602.582473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.841265 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.001 local terms energy: -163.663487 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.041876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.041876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.286610 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.131 local terms energy: -152.460432 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -50.829 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: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -587.361163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.559590 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.003 local terms energy: -159.639059 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -578.640851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145284 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.020 local terms energy: -167.425134 where: bonds (distance) C4'-P energy: -33.421 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -572.302148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636616 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.002 local terms energy: -151.024527 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -567.051110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.051110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493482 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.067 local terms energy: -145.949640 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.404281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.404281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.578276 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -156.052 Base-Backbone interact. energy: -0.007 local terms energy: -147.672902 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -48.385 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -563.577288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.577288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259116 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -164.149 Base-Backbone interact. energy: 0.566 local terms energy: -145.975044 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -45.142 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: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -533.569377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.485361 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.025 local terms energy: -139.322446 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -498.159978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.159978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634285 (E_RNA) where: Base-Base interactions energy: -371.217 where: short stacking energy: -133.094 Base-Backbone interact. energy: 1.816 local terms energy: -132.233966 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 3.474 (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: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -597.978335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192188 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -165.192 Base-Backbone interact. energy: -0.004 local terms energy: -160.114773 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.672 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: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -600.018220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.090923 (E_RNA) where: Base-Base interactions energy: -434.550 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.002 local terms energy: -165.538691 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -50.986 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -590.578158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.037941 (E_RNA) where: Base-Base interactions energy: -431.677 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.004 local terms energy: -159.357194 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -47.958 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: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -589.790834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.790834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060365 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -164.614 Base-Backbone interact. energy: -0.008 local terms energy: -160.698385 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -580.896659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245266 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.164 local terms energy: -147.896555 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -564.474846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.951607 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.001 local terms energy: -146.787756 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.107 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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -566.787706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.787706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.343807 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.122 local terms energy: -157.456781 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -554.038457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.420368 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.001 local terms energy: -147.493826 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -539.793886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.793886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227750 (E_RNA) where: Base-Base interactions energy: -400.721 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.019 local terms energy: -139.487569 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -49.012 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: 408 Temperature: 1.350000 Total energy: -487.224701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.749410 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -138.160 Base-Backbone interact. energy: 1.252 local terms energy: -120.725664 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -611.491546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.491546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.649208 (E_RNA) where: Base-Base interactions energy: -436.180 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.197 local terms energy: -175.272455 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -35.322 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -50.694 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -598.643040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.643040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283124 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.005 local terms energy: -161.183506 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -586.510624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.510624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.888029 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.005 local terms energy: -157.742274 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.310 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: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -576.214966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.214966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657417 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.084 local terms energy: -151.750180 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -48.948 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -576.877223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.877223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.086057 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.249 local terms energy: -150.088734 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -50.101 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: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -588.017255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.017255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.164208 (E_RNA) where: Base-Base interactions energy: -428.172 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.018 local terms energy: -159.973735 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -563.751356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.983935 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.036 local terms energy: -153.950323 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -564.863991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.863991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.044891 (E_RNA) where: Base-Base interactions energy: -407.400 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.000 local terms energy: -157.644091 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -544.418601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.418601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686362 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -147.298 Base-Backbone interact. energy: 0.477 local terms energy: -145.968798 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -480.221178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.221178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.960911 (E_RNA) where: Base-Base interactions energy: -359.270 where: short stacking energy: -128.721 Base-Backbone interact. energy: 1.304 local terms energy: -122.994708 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -604.179153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.179153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.230260 (E_RNA) where: Base-Base interactions energy: -448.875 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.001 local terms energy: -155.354283 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -600.931773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.931773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084604 (E_RNA) where: Base-Base interactions energy: -439.003 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.002 local terms energy: -162.601920 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -603.001432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.001432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.533335 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -170.273 Base-Backbone interact. energy: -0.000 local terms energy: -163.596336 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -582.372455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.724585 (E_RNA) where: Base-Base interactions energy: -424.151 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.595 local terms energy: -157.978968 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -48.715 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: 410 Temperature: 1.100000 Total energy: -575.394257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.394257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.701542 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.000 local terms energy: -156.753557 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -572.900320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.900320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.039947 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.125 local terms energy: -159.485358 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -559.766991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.766991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407822 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.005 local terms energy: -154.861925 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -565.374111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.374111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726279 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.006 local terms energy: -150.204177 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -555.686829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.942843 (E_RNA) where: Base-Base interactions energy: -410.464 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.007 local terms energy: -145.471461 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.463 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -481.609620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.609620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.507888 (E_RNA) where: Base-Base interactions energy: -355.010 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.413 local terms energy: -127.084108 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -601.613165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.613165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.226489 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -169.901 Base-Backbone interact. energy: -0.001 local terms energy: -169.828529 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -594.332349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.332349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.506791 (E_RNA) where: Base-Base interactions energy: -435.775 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.280 local terms energy: -159.040578 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -588.810545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.810545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214251 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -164.459 Base-Backbone interact. energy: -0.242 local terms energy: -163.070778 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.903 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: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -593.690891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.690891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.008977 (E_RNA) where: Base-Base interactions energy: -433.447 where: short stacking energy: -166.414 Base-Backbone interact. energy: -0.010 local terms energy: -160.552174 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.122 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: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.074877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.074877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345608 (E_RNA) where: Base-Base interactions energy: -430.246 where: short stacking energy: -166.365 Base-Backbone interact. energy: -0.001 local terms energy: -144.098611 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.369 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: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -575.086933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388688 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.002 local terms energy: -150.920495 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.315 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: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -558.574934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039379 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -160.457 Base-Backbone interact. energy: -0.243 local terms energy: -147.862498 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -572.069314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.291564 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -162.454 Base-Backbone interact. energy: 0.652 local terms energy: -155.304841 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -47.845 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: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -553.201790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.201790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.133138 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.214 local terms energy: -151.706674 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -481.533970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.533970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.631771 (E_RNA) where: Base-Base interactions energy: -366.434 where: short stacking energy: -141.093 Base-Backbone interact. energy: 2.492 local terms energy: -119.690411 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -606.601428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.601428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736941 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.004 local terms energy: -162.759355 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -49.284 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: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -596.340279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.340279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522854 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.005 local terms energy: -162.751544 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -34.499 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.922834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.922834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109509 (E_RNA) where: Base-Base interactions energy: -434.403 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.001 local terms energy: -161.706067 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -586.424138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.424138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.657863 (E_RNA) where: Base-Base interactions energy: -427.993 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.158 local terms energy: -158.506739 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -580.655208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.035430 (E_RNA) where: Base-Base interactions energy: -429.716 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.000 local terms energy: -151.319557 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -565.100080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.542394 (E_RNA) where: Base-Base interactions energy: -415.246 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.334 local terms energy: -149.961793 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -560.742200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177055 (E_RNA) where: Base-Base interactions energy: -410.610 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.202 local terms energy: -150.365319 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -564.643722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.643722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.776344 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -158.778 Base-Backbone interact. energy: 0.299 local terms energy: -150.907374 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -551.925211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.925211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403834 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.000 local terms energy: -143.112423 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -478.687587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.687587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.096813 (E_RNA) where: Base-Base interactions energy: -353.151 where: short stacking energy: -134.099 Base-Backbone interact. energy: -2.096 local terms energy: -127.849079 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -609.061637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.061637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.140330 (E_RNA) where: Base-Base interactions energy: -439.484 where: short stacking energy: -174.236 Base-Backbone interact. energy: -0.007 local terms energy: -169.649676 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.169 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: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -601.984051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.984051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.291724 (E_RNA) where: Base-Base interactions energy: -433.561 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.002 local terms energy: -168.728651 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -591.793369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972859 (E_RNA) where: Base-Base interactions energy: -442.309 where: short stacking energy: -172.221 Base-Backbone interact. energy: -0.042 local terms energy: -149.621964 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.171 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: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -587.036482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.036482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.236732 (E_RNA) where: Base-Base interactions energy: -429.051 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.003 local terms energy: -158.182685 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -29.714 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -579.402775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.402775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549307 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -168.577 Base-Backbone interact. energy: -0.291 local terms energy: -146.029042 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -47.330 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -569.364535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688345 (E_RNA) where: Base-Base interactions energy: -427.014 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.002 local terms energy: -142.672413 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -553.707311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.162199 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.034 local terms energy: -142.083552 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -563.930169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122988 (E_RNA) where: Base-Base interactions energy: -416.050 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.013 local terms energy: -148.341815 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -544.776493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.776493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.545466 (E_RNA) where: Base-Base interactions energy: -405.783 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.316 local terms energy: -139.446052 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -481.064189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.064189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.691708 (E_RNA) where: Base-Base interactions energy: -359.900 where: short stacking energy: -128.834 Base-Backbone interact. energy: -0.129 local terms energy: -124.662911 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -608.798861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.798861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970017 (E_RNA) where: Base-Base interactions energy: -441.483 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.001 local terms energy: -167.485460 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -49.126 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -601.836553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.836553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.097917 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.014 local terms energy: -160.912121 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -590.960274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013892 (E_RNA) where: Base-Base interactions energy: -434.558 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.001 local terms energy: -156.455089 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -48.652 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: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -604.285942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.646408 (E_RNA) where: Base-Base interactions energy: -436.834 where: short stacking energy: -173.615 Base-Backbone interact. energy: -0.535 local terms energy: -167.277700 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -51.160 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: 414 Temperature: 1.100000 Total energy: -583.774099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.857105 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.001 local terms energy: -155.304482 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -573.871625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.871625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.307365 (E_RNA) where: Base-Base interactions energy: -421.057 where: short stacking energy: -166.680 Base-Backbone interact. energy: -0.062 local terms energy: -153.187974 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.840 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: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -567.331968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.331968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.508475 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.002 local terms energy: -155.058301 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -555.634312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742896 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.017 local terms energy: -145.312729 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -540.422287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.422287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746010 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -144.321 Base-Backbone interact. energy: -0.007 local terms energy: -143.403501 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -482.058336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.058336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.137638 (E_RNA) where: Base-Base interactions energy: -353.888 where: short stacking energy: -125.303 Base-Backbone interact. energy: 2.535 local terms energy: -132.785371 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -611.973372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.973372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.205918 (E_RNA) where: Base-Base interactions energy: -438.067 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.001 local terms energy: -174.137639 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -53.121 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: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -607.798063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.798063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.902197 (E_RNA) where: Base-Base interactions energy: -443.043 where: short stacking energy: -175.573 Base-Backbone interact. energy: -0.002 local terms energy: -164.857688 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -51.315 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -590.005436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265931 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.001 local terms energy: -154.382766 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.172 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -587.548194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009347 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.067 local terms energy: -154.949347 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -49.831 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -590.661937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.661937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.235313 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.004 local terms energy: -166.270412 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -48.508 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: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -573.282740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.282740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795238 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.005 local terms energy: -149.142607 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -554.623509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.238795 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.700 local terms energy: -147.292722 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -47.266 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: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -545.984088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.984088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.569815 (E_RNA) where: Base-Base interactions energy: -408.275 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.002 local terms energy: -138.293431 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -542.399416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698043 (E_RNA) where: Base-Base interactions energy: -402.782 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.001 local terms energy: -140.560857 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -500.283179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.206818 (E_RNA) where: Base-Base interactions energy: -370.586 where: short stacking energy: -135.148 Base-Backbone interact. energy: 2.340 local terms energy: -132.961001 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -606.021514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.021514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.189970 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -172.620 Base-Backbone interact. energy: -0.239 local terms energy: -165.265138 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -50.705 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: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -597.108828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.108828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.405533 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.001 local terms energy: -160.739201 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -50.242 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -588.314307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.314307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.446204 (E_RNA) where: Base-Base interactions energy: -434.935 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.001 local terms energy: -153.510054 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -578.500233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.500233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643623 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -144.580696 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -49.735 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: 416 Temperature: 1.100000 Total energy: -582.015521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.015521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.239833 (E_RNA) where: Base-Base interactions energy: -429.844 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.001 local terms energy: -152.395540 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -582.396569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.396569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.679542 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -166.161 Base-Backbone interact. energy: -0.122 local terms energy: -152.497091 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -49.032 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: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.204910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.204910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.482758 (E_RNA) where: Base-Base interactions energy: -412.096 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.211 local terms energy: -154.175499 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -51.147 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: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -548.355911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.355911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.832066 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -162.203 Base-Backbone interact. energy: -0.001 local terms energy: -135.610754 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -545.966237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.460034 (E_RNA) where: Base-Base interactions energy: -405.852 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.158 local terms energy: -141.147973 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -490.350297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.350297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900324 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.818 local terms energy: -118.613069 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -606.939089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.103742 (E_RNA) where: Base-Base interactions energy: -440.498 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.239 local terms energy: -166.366552 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.964 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -587.206581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.206581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634950 (E_RNA) where: Base-Base interactions energy: -431.134 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.047 local terms energy: -156.454296 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -595.295293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.295293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.544581 (E_RNA) where: Base-Base interactions energy: -436.630 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.001 local terms energy: -158.913429 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -52.137 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -582.967731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223927 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.042 local terms energy: -154.602500 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -571.013778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860517 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -161.905 Base-Backbone interact. energy: -0.056 local terms energy: -154.369767 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -570.639837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.894558 (E_RNA) where: Base-Base interactions energy: -419.082 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.000 local terms energy: -151.812134 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -570.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.322395 (E_RNA) where: Base-Base interactions energy: -427.331 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.005 local terms energy: -143.985745 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -563.693420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.987857 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -160.053 Base-Backbone interact. energy: -0.082 local terms energy: -145.663399 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.294 (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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -536.044949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.044949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.669564 (E_RNA) where: Base-Base interactions energy: -401.232 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.001 local terms energy: -136.498902 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -477.735632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.735632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.632812 (E_RNA) where: Base-Base interactions energy: -359.591 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.310 local terms energy: -124.731594 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 6.897 (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: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -613.239554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.239554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.358694 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -172.819 Base-Backbone interact. energy: -0.003 local terms energy: -172.945823 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -37.240 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -49.421 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: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -604.707770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.707770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.937132 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -174.502 Base-Backbone interact. energy: -0.002 local terms energy: -162.402539 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -50.555 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: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -586.618297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.618297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.739285 (E_RNA) where: Base-Base interactions energy: -430.629 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.004 local terms energy: -156.540284 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -583.099847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.206060 (E_RNA) where: Base-Base interactions energy: -430.816 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.001 local terms energy: -152.388826 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -574.633024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841800 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.001 local terms energy: -144.389172 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -49.306 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: 418 Temperature: 1.150000 Total energy: -568.363271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.363271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.832660 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -163.447 Base-Backbone interact. energy: -0.503 local terms energy: -152.715975 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -46.738 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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -566.087367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.087367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.544507 (E_RNA) where: Base-Base interactions energy: -420.448 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.001 local terms energy: -146.095653 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -47.321 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -562.401324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.401324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580287 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -157.719 Base-Backbone interact. energy: -0.006 local terms energy: -145.916440 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -533.430378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.430378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.817396 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.585 local terms energy: -134.793257 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -466.037049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.037049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.460156 (E_RNA) where: Base-Base interactions energy: -349.969 where: short stacking energy: -127.007 Base-Backbone interact. energy: -0.184 local terms energy: -117.307250 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -608.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196872 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -171.137 Base-Backbone interact. energy: -0.002 local terms energy: -166.258050 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.630 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: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -596.732050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.732050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.784330 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.007 local terms energy: -163.607064 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -597.814393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.118792 (E_RNA) where: Base-Base interactions energy: -434.143 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -163.975019 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.108 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -592.192625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.530333 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.289 local terms energy: -164.438609 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -52.032 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: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -575.548527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.548527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.136198 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.000 local terms energy: -156.380615 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -576.176775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.176775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.751563 (E_RNA) where: Base-Base interactions energy: -431.869 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.212 local terms energy: -144.671069 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.783 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -572.831457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.965893 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.003 local terms energy: -153.510303 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -564.995705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.995705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.352300 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.003 local terms energy: -139.354085 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -553.767225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.861270 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -151.012 Base-Backbone interact. energy: -0.004 local terms energy: -149.021848 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -47.729 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -509.869616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.869616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.009804 (E_RNA) where: Base-Base interactions energy: -371.978 where: short stacking energy: -131.099 Base-Backbone interact. energy: -0.828 local terms energy: -138.203718 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -606.742976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.742976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.871038 (E_RNA) where: Base-Base interactions energy: -442.944 where: short stacking energy: -170.707 Base-Backbone interact. energy: -0.006 local terms energy: -163.921462 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -608.302532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.477126 (E_RNA) where: Base-Base interactions energy: -440.132 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.063 local terms energy: -168.282574 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -598.672704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.672704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.880442 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.002 local terms energy: -161.676195 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -51.480 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -594.329511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.329511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.396891 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.122 local terms energy: -164.155194 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -583.761774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971535 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.001 local terms energy: -152.082036 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -564.978135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117301 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -155.127 Base-Backbone interact. energy: -0.001 local terms energy: -152.670074 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -550.529946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.529946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.858370 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -155.451 Base-Backbone interact. energy: 0.006 local terms energy: -144.851545 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -563.765007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.162018 (E_RNA) where: Base-Base interactions energy: -419.958 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.002 local terms energy: -144.202189 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -565.924746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.924746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.638903 (E_RNA) where: Base-Base interactions energy: -427.200 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.311 local terms energy: -141.950538 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -497.081513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.081513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.812969 (E_RNA) where: Base-Base interactions energy: -375.277 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.568 local terms energy: -121.967677 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.125564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.125564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.292389 (E_RNA) where: Base-Base interactions energy: -447.152 where: short stacking energy: -178.744 Base-Backbone interact. energy: -0.002 local terms energy: -162.139008 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -606.491537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.491537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.532768 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.017 local terms energy: -171.022626 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -591.372247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.380210 (E_RNA) where: Base-Base interactions energy: -433.487 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.042 local terms energy: -157.851746 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -588.448695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.448695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.062861 (E_RNA) where: Base-Base interactions energy: -424.200 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.001 local terms energy: -164.861798 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -48.295 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -585.117107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.232542 (E_RNA) where: Base-Base interactions energy: -429.340 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.002 local terms energy: -155.890436 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -578.782099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.782099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.115147 (E_RNA) where: Base-Base interactions energy: -422.855 where: short stacking energy: -162.169 Base-Backbone interact. energy: -0.124 local terms energy: -156.136583 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.726 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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -550.760997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.216618 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -156.312 Base-Backbone interact. energy: 0.538 local terms energy: -142.098404 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -551.313444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091523 (E_RNA) where: Base-Base interactions energy: -409.464 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.364 local terms energy: -142.263530 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -551.053197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.053197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685039 (E_RNA) where: Base-Base interactions energy: -406.417 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.004 local terms energy: -145.264189 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -481.802319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.802319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.417515 (E_RNA) where: Base-Base interactions energy: -355.148 where: short stacking energy: -128.392 Base-Backbone interact. energy: 2.036 local terms energy: -129.305015 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -36.288 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: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -608.530338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.530338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.718579 (E_RNA) where: Base-Base interactions energy: -445.675 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.124 local terms energy: -162.919978 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.631 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -609.908793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.908793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.201773 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.000 local terms energy: -169.770846 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -33.876 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -591.372419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.470597 (E_RNA) where: Base-Base interactions energy: -435.236 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.002 local terms energy: -156.392491 where: bonds (distance) C4'-P energy: -30.552 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -592.192374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.607431 (E_RNA) where: Base-Base interactions energy: -430.186 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.213 local terms energy: -162.208358 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -50.959 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -582.226806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.226806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.468330 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.019 local terms energy: -148.887763 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -572.396605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.396605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623181 (E_RNA) where: Base-Base interactions energy: -418.939 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.240 local terms energy: -153.443944 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -559.441600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623575 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -152.691 Base-Backbone interact. energy: -0.001 local terms energy: -147.939414 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -559.011307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.011307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289096 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.298 local terms energy: -147.859355 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -550.984811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.984811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566337 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.004 local terms energy: -140.837732 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -500.404204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.034342 (E_RNA) where: Base-Base interactions energy: -385.108 where: short stacking energy: -137.060 Base-Backbone interact. energy: -0.218 local terms energy: -116.707754 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -37.344 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -612.184851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.184851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.280776 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.002 local terms energy: -172.020820 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -50.594 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -607.688019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.851911 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -168.182 Base-Backbone interact. energy: -0.000 local terms energy: -169.170160 where: bonds (distance) C4'-P energy: -31.569 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -603.019659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.384073 (E_RNA) where: Base-Base interactions energy: -435.329 where: short stacking energy: -172.064 Base-Backbone interact. energy: -0.000 local terms energy: -168.055199 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -590.282864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.865784 (E_RNA) where: Base-Base interactions energy: -432.390 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.000 local terms energy: -158.475051 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.289 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: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -575.415521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.415521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692046 (E_RNA) where: Base-Base interactions energy: -418.786 where: short stacking energy: -158.457 Base-Backbone interact. energy: -0.002 local terms energy: -156.904271 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.610 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -561.262544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.721673 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.006 local terms energy: -147.979860 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -570.632372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.813640 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.005 local terms energy: -150.875013 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -552.960297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.960297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.298756 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.002 local terms energy: -138.758584 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -547.126681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442786 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.001 local terms energy: -149.167258 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -482.291626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.291626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.557449 (E_RNA) where: Base-Base interactions energy: -369.600 where: short stacking energy: -137.345 Base-Backbone interact. energy: 2.641 local terms energy: -117.598765 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -604.281690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.281690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.493909 (E_RNA) where: Base-Base interactions energy: -440.466 where: short stacking energy: -173.437 Base-Backbone interact. energy: -0.001 local terms energy: -164.027166 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.047 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -600.266015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.266015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.473631 (E_RNA) where: Base-Base interactions energy: -448.197 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.001 local terms energy: -152.294520 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -599.265798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.265798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.801570 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -168.967 Base-Backbone interact. energy: -0.001 local terms energy: -166.813911 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -581.709558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.709558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.304349 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.001 local terms energy: -156.075718 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -576.477761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.921614 (E_RNA) where: Base-Base interactions energy: -432.037 where: short stacking energy: -164.930 Base-Backbone interact. energy: -0.012 local terms energy: -144.872858 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -581.422133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.422133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673392 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.004 local terms energy: -156.705557 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -49.723 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: 10 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -554.078740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.078740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.317820 (E_RNA) where: Base-Base interactions energy: -410.919 where: short stacking energy: -147.675 Base-Backbone interact. energy: 0.053 local terms energy: -143.452420 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -536.543957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.543957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773339 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.029 local terms energy: -129.514358 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -560.456128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.456128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960344 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.001 local terms energy: -149.551798 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -477.139544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.139544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783501 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -134.131 Base-Backbone interact. energy: 6.188 local terms energy: -129.598620 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -608.189930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.310691 (E_RNA) where: Base-Base interactions energy: -439.314 where: short stacking energy: -170.248 Base-Backbone interact. energy: -0.001 local terms energy: -168.995775 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.768 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: 425 Temperature: 0.950000 Total energy: -603.942612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.942612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.126453 (E_RNA) where: Base-Base interactions energy: -439.022 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.401 local terms energy: -164.704006 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.575 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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -596.633582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.633582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.774633 (E_RNA) where: Base-Base interactions energy: -436.974 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.198 local terms energy: -163.861531 where: bonds (distance) C4'-P energy: -31.076 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.259 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -584.224653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.457639 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.042 local terms energy: -156.184012 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -582.145272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.145272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.408775 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.351 local terms energy: -155.726086 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -46.728 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -560.778877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.481804 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.006 local terms energy: -154.654613 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -555.390485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.390485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.780148 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.002 local terms energy: -149.907858 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.666 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: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -552.395631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888652 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.204 local terms energy: -134.000557 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -556.314849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.314849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.412388 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -157.132 Base-Backbone interact. energy: -0.001 local terms energy: -153.251442 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -498.468480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076826 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -138.527 Base-Backbone interact. energy: 0.100 local terms energy: -127.450711 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -40.783 Dist. restrs. and SS energy: 3.608 (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: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -612.090886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.625516 (E_RNA) where: Base-Base interactions energy: -433.947 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -178.678271 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -52.326 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -612.220518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.220518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.323286 (E_RNA) where: Base-Base interactions energy: -446.549 where: short stacking energy: -175.226 Base-Backbone interact. energy: -0.000 local terms energy: -165.774221 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -50.621 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -597.707060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.707060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.976037 (E_RNA) where: Base-Base interactions energy: -435.316 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.001 local terms energy: -162.970861 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.269 (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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -578.756934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.928216 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.009 local terms energy: -156.289266 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.206 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: 426 Temperature: 1.100000 Total energy: -590.440274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.440274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.596356 (E_RNA) where: Base-Base interactions energy: -441.826 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.001 local terms energy: -149.687530 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -570.659714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.659714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.851112 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.172 local terms energy: -150.796283 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -48.320 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -561.827829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.090672 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -157.595 Base-Backbone interact. energy: -0.002 local terms energy: -139.872231 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -562.671975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.671975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746834 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.002 local terms energy: -143.609974 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.805 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -542.402220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.402220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.781793 (E_RNA) where: Base-Base interactions energy: -404.755 where: short stacking energy: -153.291 Base-Backbone interact. energy: -0.003 local terms energy: -139.854168 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -505.104209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.104209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.727286 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -151.949 Base-Backbone interact. energy: 1.251 local terms energy: -123.867918 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -610.210956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.210956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.416828 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.527018 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -601.202868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.419464 (E_RNA) where: Base-Base interactions energy: -434.460 where: short stacking energy: -168.608 Base-Backbone interact. energy: -0.000 local terms energy: -166.959267 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -595.508490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.508490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833550 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.017 local terms energy: -159.948458 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -586.594729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.113570 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -166.237 Base-Backbone interact. energy: -0.051 local terms energy: -156.429277 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -574.705355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.705355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.962975 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.001 local terms energy: -153.198206 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -49.300 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: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -559.457795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.185546 (E_RNA) where: Base-Base interactions energy: -418.822 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.004 local terms energy: -141.359360 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -46.610 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -567.717263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.717263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.296581 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.001 local terms energy: -156.055541 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -552.995573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.995573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.369204 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -159.622 Base-Backbone interact. energy: -0.014 local terms energy: -145.315208 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -556.005395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.550922 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -159.720 Base-Backbone interact. energy: -0.003 local terms energy: -142.313821 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -46.279 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: 427 Temperature: 1.350000 Total energy: -480.626422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.626422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.465168 (E_RNA) where: Base-Base interactions energy: -359.571 where: short stacking energy: -130.375 Base-Backbone interact. energy: 0.596 local terms energy: -126.489521 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -618.767919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.767919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.957002 (E_RNA) where: Base-Base interactions energy: -444.218 where: short stacking energy: -167.915 Base-Backbone interact. energy: -0.000 local terms energy: -174.738118 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -26.322 tors. eta vs tors. theta energy: -51.510 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -591.783696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079536 (E_RNA) where: Base-Base interactions energy: -432.569 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.043 local terms energy: -159.468325 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -589.237298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.237298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530269 (E_RNA) where: Base-Base interactions energy: -429.457 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.008 local terms energy: -160.195731 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -574.201987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.201987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.529463 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.454 local terms energy: -149.525728 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -589.622056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.781762 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.001 local terms energy: -163.771607 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -49.524 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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -572.679691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.679691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.037585 (E_RNA) where: Base-Base interactions energy: -418.798 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.005 local terms energy: -154.234845 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.453 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: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -572.584881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.584881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958766 (E_RNA) where: Base-Base interactions energy: -421.861 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.042 local terms energy: -151.283581 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -564.971589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.971589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.387226 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.058 local terms energy: -146.493596 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -46.692 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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -548.226418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.584102 (E_RNA) where: Base-Base interactions energy: -416.332 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.002 local terms energy: -132.250170 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -480.767133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.767133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.029657 (E_RNA) where: Base-Base interactions energy: -351.113 where: short stacking energy: -128.971 Base-Backbone interact. energy: -0.472 local terms energy: -130.445013 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -610.082788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.082788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.528988 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -171.308 Base-Backbone interact. energy: -0.285 local terms energy: -162.121668 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.784 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: 429 Temperature: 0.950000 Total energy: -598.266738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.266738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.380700 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -169.805 Base-Backbone interact. energy: -0.630 local terms energy: -159.953759 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -602.185097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.185097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.363171 (E_RNA) where: Base-Base interactions energy: -435.525 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.041 local terms energy: -166.797440 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -584.482901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.482901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820866 (E_RNA) where: Base-Base interactions energy: -432.073 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.003 local terms energy: -153.470468 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -580.298521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.298521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.554970 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -168.103 Base-Backbone interact. energy: -0.015 local terms energy: -151.658463 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -570.950115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.950115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004600 (E_RNA) where: Base-Base interactions energy: -425.446 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.001 local terms energy: -145.557425 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -567.874947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.292973 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.008 local terms energy: -153.966098 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -554.711199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.110492 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.002 local terms energy: -140.004620 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -46.373 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: 429 Temperature: 1.300000 Total energy: -552.193253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.193253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619952 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.139 local terms energy: -150.804912 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -50.067 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: 429 Temperature: 1.350000 Total energy: -502.881616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.724335 (E_RNA) where: Base-Base interactions energy: -371.857 where: short stacking energy: -132.873 Base-Backbone interact. energy: 1.670 local terms energy: -133.537294 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -38.414 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: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -602.964604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.964604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.164435 (E_RNA) where: Base-Base interactions energy: -440.679 where: short stacking energy: -168.768 Base-Backbone interact. energy: -0.002 local terms energy: -162.517224 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -599.913012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.913012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.287201 (E_RNA) where: Base-Base interactions energy: -437.614 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.001 local terms energy: -162.672988 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -48.948 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -596.899851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.899851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226292 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -170.858 Base-Backbone interact. energy: -0.044 local terms energy: -165.517335 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -51.514 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: 430 Temperature: 1.050000 Total energy: -589.293752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.293752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.452643 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.284 local terms energy: -163.493419 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -51.897 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -580.892732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.892732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.055732 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -156.398 Base-Backbone interact. energy: -0.002 local terms energy: -158.398945 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.785 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: 430 Temperature: 1.150000 Total energy: -580.381296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.381296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.612523 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -169.030 Base-Backbone interact. energy: -0.264 local terms energy: -149.331323 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -46.550 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: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -572.839741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.839741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.299457 (E_RNA) where: Base-Base interactions energy: -426.510 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.007 local terms energy: -146.782146 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -556.185197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.185197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.990601 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.291 local terms energy: -141.573993 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -550.612571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.065567 (E_RNA) where: Base-Base interactions energy: -411.801 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.001 local terms energy: -139.263250 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -477.513444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.513444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.441616 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -140.558 Base-Backbone interact. energy: 0.128 local terms energy: -109.324240 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -605.302897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.302897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.501668 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.002 local terms energy: -165.849510 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -597.676970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.676970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.757334 (E_RNA) where: Base-Base interactions energy: -434.835 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.001 local terms energy: -162.921080 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -50.713 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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -594.434172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.657805 (E_RNA) where: Base-Base interactions energy: -433.046 where: short stacking energy: -163.769 Base-Backbone interact. energy: -0.001 local terms energy: -161.611242 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -585.105662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.105662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.561361 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.001 local terms energy: -159.856911 where: bonds (distance) C4'-P energy: -31.537 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -582.979087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.395901 (E_RNA) where: Base-Base interactions energy: -422.084 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.001 local terms energy: -161.311740 where: bonds (distance) C4'-P energy: -32.610 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -573.893229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.316210 (E_RNA) where: Base-Base interactions energy: -414.368 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.032 local terms energy: -159.916193 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -50.981 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: 7, replica: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -582.572170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.572170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780555 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.008 local terms energy: -163.682562 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.829 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -570.279326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.872996 (E_RNA) where: Base-Base interactions energy: -410.066 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.806815 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -530.824247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.824247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.962547 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.174 local terms energy: -139.667087 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -450.390959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.390959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.041189 (E_RNA) where: Base-Base interactions energy: -332.784 where: short stacking energy: -118.488 Base-Backbone interact. energy: 0.173 local terms energy: -124.430104 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -593.697808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.697808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.965700 (E_RNA) where: Base-Base interactions energy: -437.655 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.012 local terms energy: -156.298174 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.314 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: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -598.946511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.946511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.577522 (E_RNA) where: Base-Base interactions energy: -445.403 where: short stacking energy: -175.539 Base-Backbone interact. energy: -0.002 local terms energy: -154.172454 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -590.368370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.368370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.594707 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.008 local terms energy: -160.116659 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -595.080332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299390 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.166 local terms energy: -162.226615 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -52.259 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: 432 Temperature: 1.100000 Total energy: -579.976907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.976907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.088260 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.245 local terms energy: -149.669122 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -49.404 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -583.690988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.690988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747603 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.240 local terms energy: -148.841119 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -50.852 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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -575.610628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.610628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.918703 (E_RNA) where: Base-Base interactions energy: -416.536 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.751 local terms energy: -158.631679 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.339 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -565.452007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.237866 (E_RNA) where: Base-Base interactions energy: -411.998 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.001 local terms energy: -154.239270 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -517.229596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.229596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907763 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.162 local terms energy: -131.064673 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -464.730710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.730710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.382218 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -130.480 Base-Backbone interact. energy: -0.049 local terms energy: -111.535371 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.756398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.756398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.500719 (E_RNA) where: Base-Base interactions energy: -440.086 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.008 local terms energy: -160.406964 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -607.581844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.581844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.627006 (E_RNA) where: Base-Base interactions energy: -440.624 where: short stacking energy: -168.739 Base-Backbone interact. energy: -0.000 local terms energy: -169.372622 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -587.546905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228356 (E_RNA) where: Base-Base interactions energy: -433.386 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.001 local terms energy: -154.841719 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -582.960319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.960319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.072443 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.036 local terms energy: -158.301665 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -49.538 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -582.265762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.265762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.725318 (E_RNA) where: Base-Base interactions energy: -416.166 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.003 local terms energy: -166.556247 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -50.409 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: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -575.468067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.468067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.700164 (E_RNA) where: Base-Base interactions energy: -418.665 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.001 local terms energy: -157.033895 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -559.827381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.827381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029481 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -160.141 Base-Backbone interact. energy: 0.293 local terms energy: -150.289254 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -557.124499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.124499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.181258 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -161.500 Base-Backbone interact. energy: 1.398 local terms energy: -146.705372 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -527.132903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.132903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.614204 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -146.875 Base-Backbone interact. energy: -0.296 local terms energy: -126.083926 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -463.135689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.135689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.834981 (E_RNA) where: Base-Base interactions energy: -338.433 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.030 local terms energy: -127.371605 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.133 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: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -608.671290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.005495 (E_RNA) where: Base-Base interactions energy: -436.359 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.000 local terms energy: -172.677265 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -595.437302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.437302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789898 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -170.099 Base-Backbone interact. energy: -0.002 local terms energy: -159.650961 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -52.315 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: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -582.756382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.001387 (E_RNA) where: Base-Base interactions energy: -420.922 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.340 local terms energy: -161.738999 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.276 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: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -580.760253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.760253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481222 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.623 local terms energy: -151.705633 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -573.655871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.655871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.767950 (E_RNA) where: Base-Base interactions energy: -423.372 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.249 local terms energy: -150.146903 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -573.391593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.695351 (E_RNA) where: Base-Base interactions energy: -427.280 where: short stacking energy: -165.335 Base-Backbone interact. energy: 1.084 local terms energy: -147.499140 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -572.491367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630687 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.001 local terms energy: -151.261771 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -547.912136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.407211 (E_RNA) where: Base-Base interactions energy: -399.949 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.007 local terms energy: -148.450915 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -528.403191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.403191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.227436 (E_RNA) where: Base-Base interactions energy: -402.194 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.034 local terms energy: -126.999337 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -486.473379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.473379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.728101 (E_RNA) where: Base-Base interactions energy: -373.136 where: short stacking energy: -140.136 Base-Backbone interact. energy: 5.360 local terms energy: -119.952006 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -606.818548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.818548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.131024 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.031 local terms energy: -170.417127 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -52.050 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -608.784991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.784991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.932730 (E_RNA) where: Base-Base interactions energy: -447.057 where: short stacking energy: -169.932 Base-Backbone interact. energy: -0.001 local terms energy: -161.875142 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.837 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: 435 Temperature: 1.000000 Total energy: -586.209089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.209089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.592753 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.164 local terms energy: -154.852444 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -48.226 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -587.844188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.844188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068118 (E_RNA) where: Base-Base interactions energy: -429.919 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.002 local terms energy: -158.147836 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.139 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: 435 Temperature: 1.100000 Total energy: -573.529282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.529282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.852790 (E_RNA) where: Base-Base interactions energy: -420.599 where: short stacking energy: -162.400 Base-Backbone interact. energy: 0.100 local terms energy: -154.149640 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -567.526569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.526569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.794863 (E_RNA) where: Base-Base interactions energy: -424.748 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.001 local terms energy: -143.045963 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -50.681 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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -568.511035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.979535 (E_RNA) where: Base-Base interactions energy: -418.081 where: short stacking energy: -158.486 Base-Backbone interact. energy: -0.590 local terms energy: -150.308838 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -50.697 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: 435 Temperature: 1.250000 Total energy: -541.894348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.894348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.426387 (E_RNA) where: Base-Base interactions energy: -405.975 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.006 local terms energy: -136.445233 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -534.161809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.689479 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.438 local terms energy: -129.877946 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -497.096169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.096169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.893410 (E_RNA) where: Base-Base interactions energy: -376.640 where: short stacking energy: -147.024 Base-Backbone interact. energy: 0.992 local terms energy: -123.245407 where: bonds (distance) C4'-P energy: -7.346 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -606.868955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.868955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.956805 (E_RNA) where: Base-Base interactions energy: -445.806 where: short stacking energy: -175.372 Base-Backbone interact. energy: -0.156 local terms energy: -160.995108 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -49.988 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -601.362834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532408 (E_RNA) where: Base-Base interactions energy: -437.752 where: short stacking energy: -173.349 Base-Backbone interact. energy: -0.001 local terms energy: -163.779654 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.819 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -592.753411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.144275 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.001 local terms energy: -165.149461 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -576.094314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.094314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529717 (E_RNA) where: Base-Base interactions energy: -427.890 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.242 local terms energy: -148.397097 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -578.764820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.764820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136748 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.005 local terms energy: -153.951228 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -579.049655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257911 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.257 local terms energy: -151.490905 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -50.931 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: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -558.866458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.866458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120715 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.002 local terms energy: -137.875139 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -48.378 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -564.497863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.497863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.862125 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.007 local terms energy: -155.015719 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -507.826714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.826714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.136364 (E_RNA) where: Base-Base interactions energy: -374.457 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.829 local terms energy: -133.850568 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -37.947 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: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -520.273179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.273179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.717591 (E_RNA) where: Base-Base interactions energy: -390.692 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.002 local terms energy: -130.024278 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -610.873034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.873034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.884905 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.002 local terms energy: -169.610832 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -599.313387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.313387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.557049 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.036 local terms energy: -166.613132 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -51.548 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -591.982319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156019 (E_RNA) where: Base-Base interactions energy: -432.711 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.001 local terms energy: -159.724081 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.736 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -585.539925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.539925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803135 (E_RNA) where: Base-Base interactions energy: -433.665 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.243 local terms energy: -154.483535 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.588 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -574.756156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.756156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.086542 (E_RNA) where: Base-Base interactions energy: -426.696 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.284 local terms energy: -148.106453 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -570.309394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.595938 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -166.304 Base-Backbone interact. energy: -0.020 local terms energy: -140.158103 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -577.638998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.638998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803041 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -163.597 Base-Backbone interact. energy: -0.008 local terms energy: -161.366755 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -566.824635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099066 (E_RNA) where: Base-Base interactions energy: -421.799 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.001 local terms energy: -145.298685 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -498.824174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.824174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.044294 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -141.090 Base-Backbone interact. energy: 1.403 local terms energy: -135.674424 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 2.220 (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: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -521.046000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.046000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.292079 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.001 local terms energy: -144.554904 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -605.651800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.651800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.677530 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.002 local terms energy: -164.054899 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -51.627 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: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -598.847444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990512 (E_RNA) where: Base-Base interactions energy: -439.458 where: short stacking energy: -175.043 Base-Backbone interact. energy: -0.025 local terms energy: -159.507600 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -51.998 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: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -591.792354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.792354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.368796 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.001 local terms energy: -163.702881 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -587.696038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.696038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.004024 (E_RNA) where: Base-Base interactions energy: -431.032 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.067 local terms energy: -157.659217 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -570.183828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.183828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.936576 (E_RNA) where: Base-Base interactions energy: -421.620 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -149.315403 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -568.600057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.600057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802865 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.005 local terms energy: -151.346093 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -564.989934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.989934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.128259 (E_RNA) where: Base-Base interactions energy: -416.106 where: short stacking energy: -156.791 Base-Backbone interact. energy: -0.072 local terms energy: -148.950047 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -51.312 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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -560.281295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.281295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712814 (E_RNA) where: Base-Base interactions energy: -409.357 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.001 local terms energy: -151.354627 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -524.775411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.775411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.190929 (E_RNA) where: Base-Base interactions energy: -391.925 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.012 local terms energy: -133.577805 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -496.572591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.572591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.815191 (E_RNA) where: Base-Base interactions energy: -358.088 where: short stacking energy: -135.466 Base-Backbone interact. energy: -1.745 local terms energy: -137.983045 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -613.924238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.924238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.193474 (E_RNA) where: Base-Base interactions energy: -449.363 where: short stacking energy: -173.297 Base-Backbone interact. energy: -0.001 local terms energy: -164.829741 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -597.954341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.954341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162165 (E_RNA) where: Base-Base interactions energy: -427.344 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.003 local terms energy: -171.472860 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -592.363469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.363469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590294 (E_RNA) where: Base-Base interactions energy: -433.850 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.054 local terms energy: -158.686249 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.601 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -579.771730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.771730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156681 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -161.153 Base-Backbone interact. energy: -0.026 local terms energy: -155.558256 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -582.141222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.265964 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.007 local terms energy: -156.618475 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -573.939913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.939913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.090008 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -169.964 Base-Backbone interact. energy: -0.001 local terms energy: -137.303276 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -12.725 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -567.389746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763344 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.003 local terms energy: -150.494168 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -50.100 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: 439 Temperature: 1.250000 Total energy: -554.734298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.734298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963194 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -150.887 Base-Backbone interact. energy: -0.000 local terms energy: -146.689753 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -562.470366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.470366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.718032 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -153.666 Base-Backbone interact. energy: -0.007 local terms energy: -157.307574 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -493.600622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.600622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.161165 (E_RNA) where: Base-Base interactions energy: -369.695 where: short stacking energy: -131.966 Base-Backbone interact. energy: -0.178 local terms energy: -126.288181 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -611.903539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.903539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.400289 (E_RNA) where: Base-Base interactions energy: -440.475 where: short stacking energy: -173.632 Base-Backbone interact. energy: -0.001 local terms energy: -171.924393 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -49.342 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: 440 Temperature: 0.950000 Total energy: -602.311542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.379855 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -169.555 Base-Backbone interact. energy: 0.002 local terms energy: -161.575754 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -596.502585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.717386 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -162.665 Base-Backbone interact. energy: -0.004 local terms energy: -167.172958 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.661 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: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -579.665010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.041165 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.001 local terms energy: -156.467072 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -47.425 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: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -573.521096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169905 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.005 local terms energy: -149.176458 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -569.069637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.287119 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.127 local terms energy: -161.549293 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -568.196505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.196505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595016 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.001 local terms energy: -148.814909 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -550.347807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916319 (E_RNA) where: Base-Base interactions energy: -415.576 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.042 local terms energy: -135.298193 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.460 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -551.808563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.808563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.136368 (E_RNA) where: Base-Base interactions energy: -403.270 where: short stacking energy: -158.622 Base-Backbone interact. energy: -0.005 local terms energy: -149.550949 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -497.907918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.907918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.301579 (E_RNA) where: Base-Base interactions energy: -366.097 where: short stacking energy: -132.023 Base-Backbone interact. energy: -1.134 local terms energy: -131.069930 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -614.632698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.632698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.808274 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -170.957 Base-Backbone interact. energy: -0.156 local terms energy: -174.204601 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -51.887 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: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -610.210481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.210481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.276791 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -171.160 Base-Backbone interact. energy: -0.001 local terms energy: -164.272792 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -587.356995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.356995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.556369 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.003 local terms energy: -154.160335 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -587.366287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.366287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124545 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.002 local terms energy: -161.789129 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -571.346192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.346192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601560 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.005 local terms energy: -159.273148 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -589.369838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.369838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685443 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.007 local terms energy: -152.669499 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -52.833 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -570.981299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.981299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.253982 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.004 local terms energy: -157.035220 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -570.284508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.284508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.433965 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -154.266 Base-Backbone interact. energy: -0.043 local terms energy: -151.890988 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -551.447410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.447410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.070004 (E_RNA) where: Base-Base interactions energy: -405.313 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.002 local terms energy: -146.755096 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -514.456495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.470146 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -133.942 Base-Backbone interact. energy: 2.263 local terms energy: -133.479295 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -40.391 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.242515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.242515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.360796 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.004 local terms energy: -168.161712 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -51.841 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -601.987074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.987074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.098317 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -166.477 Base-Backbone interact. energy: -0.000 local terms energy: -168.944147 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -587.694400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.694400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.913635 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -165.606 Base-Backbone interact. energy: -0.009 local terms energy: -157.413160 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.974 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: 442 Temperature: 1.050000 Total energy: -585.375686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.375686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498049 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.001 local terms energy: -155.239900 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.165 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: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -588.099321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.099321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601884 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.239 local terms energy: -165.000587 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.143 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -572.085868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.679562 (E_RNA) where: Base-Base interactions energy: -424.398 where: short stacking energy: -161.389 Base-Backbone interact. energy: -0.003 local terms energy: -148.278684 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -46.268 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: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -570.416954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.416954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.817566 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.002 local terms energy: -152.208260 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.445 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: 442 Temperature: 1.250000 Total energy: -564.664916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.664916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.807953 (E_RNA) where: Base-Base interactions energy: -415.612 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.002 local terms energy: -149.194434 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -540.622831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.855799 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.017 local terms energy: -136.736385 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -46.316 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: 442 Temperature: 1.350000 Total energy: -491.227251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.873411 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -133.995 Base-Backbone interact. energy: 3.147 local terms energy: -131.684016 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -606.057518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.057518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114645 (E_RNA) where: Base-Base interactions energy: -441.953 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.001 local terms energy: -164.160591 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -52.753 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -600.008584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.008584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.526887 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.000 local terms energy: -159.632501 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.773 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: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -598.174324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.174324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.406966 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -169.816 Base-Backbone interact. energy: -0.001 local terms energy: -159.333029 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -49.343 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: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -592.926876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.926876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335532 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.012 local terms energy: -159.387355 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -581.499371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.499371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.992372 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -163.064 Base-Backbone interact. energy: -0.001 local terms energy: -157.943891 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -574.063914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.063914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.714323 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.136 local terms energy: -155.462945 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -555.997789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.997789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.328503 (E_RNA) where: Base-Base interactions energy: -415.882 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.009 local terms energy: -140.437457 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -551.562383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929198 (E_RNA) where: Base-Base interactions energy: -405.147 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.350 local terms energy: -146.432331 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -538.401920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.401920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.823967 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.634 local terms energy: -136.834141 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -493.853956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.853956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.997710 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -140.236 Base-Backbone interact. energy: 7.387 local terms energy: -128.512422 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -39.283 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: 5 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -604.763793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.763793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.908539 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -170.186 Base-Backbone interact. energy: -0.125 local terms energy: -163.363964 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.963 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -604.321311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.321311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694655 (E_RNA) where: Base-Base interactions energy: -444.017 where: short stacking energy: -172.881 Base-Backbone interact. energy: -0.000 local terms energy: -161.054168 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -597.491647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.491647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.833390 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.000 local terms energy: -163.472176 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -592.007943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.007943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408593 (E_RNA) where: Base-Base interactions energy: -431.215 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -161.192343 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -50.907 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -576.836003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.015727 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -161.137 Base-Backbone interact. energy: -0.004 local terms energy: -151.305257 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -583.374254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.374254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.744769 (E_RNA) where: Base-Base interactions energy: -420.414 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.001 local terms energy: -163.329380 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -555.891424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.891424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140605 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -157.069 Base-Backbone interact. energy: 3.327 local terms energy: -147.482985 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -557.653324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.653324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.966236 (E_RNA) where: Base-Base interactions energy: -411.603 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.014 local terms energy: -146.349293 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -486.868432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.868432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.632259 (E_RNA) where: Base-Base interactions energy: -368.413 where: short stacking energy: -137.512 Base-Backbone interact. energy: 0.525 local terms energy: -122.744117 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -524.522273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.522273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.149310 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.579 local terms energy: -143.400206 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -47.655 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: 1, replica: 5 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -607.486047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.510319 (E_RNA) where: Base-Base interactions energy: -439.961 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.000 local terms energy: -167.548958 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -596.418537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.418537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.596413 (E_RNA) where: Base-Base interactions energy: -440.717 where: short stacking energy: -171.853 Base-Backbone interact. energy: -0.576 local terms energy: -155.303537 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -51.088 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: 445 Temperature: 1.000000 Total energy: -593.123759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.123759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.440368 (E_RNA) where: Base-Base interactions energy: -429.413 where: short stacking energy: -170.040 Base-Backbone interact. energy: -0.003 local terms energy: -164.024929 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -584.323228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.591832 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -162.491 Base-Backbone interact. energy: -0.000 local terms energy: -162.689071 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -583.010557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.010557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243592 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.173 local terms energy: -163.840484 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -46.098 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -550.298950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.298950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521103 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.170 local terms energy: -133.011684 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -559.718603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.718603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.302203 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.240 local terms energy: -145.605440 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -45.871 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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -561.165526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.165526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.390969 (E_RNA) where: Base-Base interactions energy: -416.420 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.002 local terms energy: -144.969187 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -498.733712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.733712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.050411 (E_RNA) where: Base-Base interactions energy: -374.669 where: short stacking energy: -139.184 Base-Backbone interact. energy: 0.070 local terms energy: -125.451142 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.942 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: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -522.919797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.919797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.281127 (E_RNA) where: Base-Base interactions energy: -392.465 where: short stacking energy: -134.900 Base-Backbone interact. energy: 0.700 local terms energy: -131.515695 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -606.657985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.657985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.813923 (E_RNA) where: Base-Base interactions energy: -447.126 where: short stacking energy: -173.302 Base-Backbone interact. energy: -0.156 local terms energy: -159.531536 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -49.464 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: 5 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -594.891701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.891701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.277630 (E_RNA) where: Base-Base interactions energy: -434.276 where: short stacking energy: -169.925 Base-Backbone interact. energy: -0.001 local terms energy: -161.000097 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -585.860547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.860547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.159927 (E_RNA) where: Base-Base interactions energy: -439.144 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.002 local terms energy: -147.014136 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.964 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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -598.839690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082916 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.291 local terms energy: -164.434634 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -581.836291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.836291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.176419 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.001 local terms energy: -158.171149 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.612 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -552.651778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.651778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.289669 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.259 local terms energy: -147.334434 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -561.942223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.942223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406076 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -155.337 Base-Backbone interact. energy: -0.048 local terms energy: -158.630761 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -545.885082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.885082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.386905 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.005 local terms energy: -141.760439 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -48.412 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: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -542.413734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.413734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303276 (E_RNA) where: Base-Base interactions energy: -400.362 where: short stacking energy: -147.862 Base-Backbone interact. energy: -0.003 local terms energy: -142.938076 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -480.492915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.492915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.979280 (E_RNA) where: Base-Base interactions energy: -361.409 where: short stacking energy: -135.017 Base-Backbone interact. energy: 0.284 local terms energy: -123.854570 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -600.833946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938278 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -164.637 Base-Backbone interact. energy: -0.001 local terms energy: -160.519228 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -48.700 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: 447 Temperature: 0.950000 Total energy: -597.164007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.164007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.367381 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.000 local terms energy: -165.846793 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -50.321 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: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -583.149433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.149433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381290 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -156.260024 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.843 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: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -585.122262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.436706 (E_RNA) where: Base-Base interactions energy: -427.588 where: short stacking energy: -163.639 Base-Backbone interact. energy: -0.001 local terms energy: -157.847544 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -46.154 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: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -575.453965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.453965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.945800 (E_RNA) where: Base-Base interactions energy: -425.905 where: short stacking energy: -165.435 Base-Backbone interact. energy: -0.002 local terms energy: -150.038434 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -551.584471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.584471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.964304 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -155.453 Base-Backbone interact. energy: 0.674 local terms energy: -143.540651 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.683 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -577.982106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.982106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505027 (E_RNA) where: Base-Base interactions energy: -427.785 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.156 local terms energy: -150.563135 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -548.906761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.906761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.063060 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.045 local terms energy: -149.116454 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -511.646826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.646826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.571351 (E_RNA) where: Base-Base interactions energy: -390.422 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.008 local terms energy: -125.140581 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -477.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.546961 (E_RNA) where: Base-Base interactions energy: -361.763 where: short stacking energy: -133.055 Base-Backbone interact. energy: -0.001 local terms energy: -120.783463 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 4.974 (S_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: 448 Temperature: 0.900000 Total energy: -605.055350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459911 (E_RNA) where: Base-Base interactions energy: -438.003 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.001 local terms energy: -167.456055 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -52.948 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -595.329105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.764914 (E_RNA) where: Base-Base interactions energy: -425.053 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.793 local terms energy: -169.919303 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -588.856849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.856849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.366457 (E_RNA) where: Base-Base interactions energy: -424.515 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.001 local terms energy: -164.850472 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -586.441751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.441751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691086 (E_RNA) where: Base-Base interactions energy: -424.708 where: short stacking energy: -161.182 Base-Backbone interact. energy: -0.002 local terms energy: -161.981203 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -51.004 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: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -570.962349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.962349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239453 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.211 local terms energy: -154.463208 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -46.133 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -573.420982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.420982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.830520 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.001 local terms energy: -153.028067 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.247 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: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -556.277751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.277751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580308 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.376 local terms energy: -137.493881 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -571.794255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.794255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.034410 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.003 local terms energy: -145.448227 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.644 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: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -498.734327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.734327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.973021 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -135.591 Base-Backbone interact. energy: 3.790 local terms energy: -126.987559 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -515.171006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.171006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.965297 (E_RNA) where: Base-Base interactions energy: -381.199 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.215 local terms energy: -134.551825 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -609.284510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.284510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.549341 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.000 local terms energy: -172.727071 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -49.985 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: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -601.260555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.260555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.565174 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.005 local terms energy: -158.104738 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -580.352798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.834825 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.001 local terms energy: -154.966348 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -578.553438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.699370 (E_RNA) where: Base-Base interactions energy: -429.820 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.001 local terms energy: -148.878528 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -567.618984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.897173 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.170 local terms energy: -150.546134 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -48.092 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: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -563.358169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.620978 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.002 local terms energy: -134.930140 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -568.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588093 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.002 local terms energy: -143.555529 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -572.279087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.813230 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.581 local terms energy: -152.189571 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -500.349475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.349475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.601368 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -134.794 Base-Backbone interact. energy: 3.482 local terms energy: -121.034014 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -504.469126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.469126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.551638 (E_RNA) where: Base-Base interactions energy: -372.779 where: short stacking energy: -141.005 Base-Backbone interact. energy: -0.196 local terms energy: -132.748158 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -43.831 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -605.799253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.799253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.961924 (E_RNA) where: Base-Base interactions energy: -443.137 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.002 local terms energy: -162.822378 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -52.683 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: 5 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -601.871791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.871791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067375 (E_RNA) where: Base-Base interactions energy: -439.793 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.289 local terms energy: -161.985189 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -48.763 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -588.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912239 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -170.255 Base-Backbone interact. energy: -0.293 local terms energy: -156.716869 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -584.081370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.081370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.123027 (E_RNA) where: Base-Base interactions energy: -431.985 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.000 local terms energy: -152.137582 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -52.515 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: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -575.387595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.387595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.858162 (E_RNA) where: Base-Base interactions energy: -422.806 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.069 local terms energy: -152.982356 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -572.195423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.195423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.917164 (E_RNA) where: Base-Base interactions energy: -421.060 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.000 local terms energy: -151.856630 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -570.736581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.736581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829304 (E_RNA) where: Base-Base interactions energy: -427.606 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.284 local terms energy: -142.939843 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -568.385710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.789449 (E_RNA) where: Base-Base interactions energy: -431.816 where: short stacking energy: -163.530 Base-Backbone interact. energy: 0.239 local terms energy: -137.318699 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -512.704091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.704091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.364237 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -141.607 Base-Backbone interact. energy: 1.256 local terms energy: -124.569619 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -493.698524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.791215 (E_RNA) where: Base-Base interactions energy: -353.849 where: short stacking energy: -136.132 Base-Backbone interact. energy: -0.015 local terms energy: -142.927820 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -593.485454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.069581 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.006 local terms energy: -167.163982 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -596.712186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.712186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.780814 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -167.840 Base-Backbone interact. energy: -0.001 local terms energy: -155.313621 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.062 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -600.277786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.277786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.703506 (E_RNA) where: Base-Base interactions energy: -429.487 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.001 local terms energy: -171.215421 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -33.785 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.087 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -588.561499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.561499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050907 (E_RNA) where: Base-Base interactions energy: -432.327 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.001 local terms energy: -156.723062 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.696 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -577.064193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.470136 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.580 local terms energy: -155.009207 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -570.187096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.187096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.753239 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.001 local terms energy: -148.431064 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -574.048119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.048119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.174197 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -155.769 Base-Backbone interact. energy: 0.601 local terms energy: -153.072557 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -577.767705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.767705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.020172 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.001 local terms energy: -152.398399 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -499.255434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.255434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.005036 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -138.296 Base-Backbone interact. energy: -0.088 local terms energy: -118.073300 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -486.725083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.725083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.710847 (E_RNA) where: Base-Base interactions energy: -348.624 where: short stacking energy: -134.200 Base-Backbone interact. energy: -0.250 local terms energy: -142.246907 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 2.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -598.160419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.160419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318305 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -168.280 Base-Backbone interact. energy: -0.002 local terms energy: -160.965528 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -603.987450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.987450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.295241 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.001 local terms energy: -167.863976 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -598.414009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.414009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.755244 (E_RNA) where: Base-Base interactions energy: -434.670 where: short stacking energy: -164.983 Base-Backbone interact. energy: -0.003 local terms energy: -164.083018 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -586.083737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.256565 (E_RNA) where: Base-Base interactions energy: -423.801 where: short stacking energy: -156.045 Base-Backbone interact. energy: -0.001 local terms energy: -162.454287 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.280 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: 452 Temperature: 1.100000 Total energy: -570.140024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.140024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330251 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.005 local terms energy: -156.598114 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -579.382104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.382104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.689995 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -164.908 Base-Backbone interact. energy: 2.320 local terms energy: -154.913732 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -52.598 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -569.723885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.723885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974034 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.001 local terms energy: -148.348740 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -570.970832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.970832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.268881 (E_RNA) where: Base-Base interactions energy: -427.234 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.004 local terms energy: -144.031159 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -51.680 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: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -512.336788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.336788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565324 (E_RNA) where: Base-Base interactions energy: -379.714 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.110 local terms energy: -133.741957 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -504.457717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.457717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.088572 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -138.252 Base-Backbone interact. energy: 0.273 local terms energy: -125.935931 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -598.334454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.703076 (E_RNA) where: Base-Base interactions energy: -435.824 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.218 local terms energy: -162.661136 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.715 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -605.460314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.460314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.805178 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.001 local terms energy: -165.673703 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -583.583759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.583759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.795942 (E_RNA) where: Base-Base interactions energy: -422.430 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.001 local terms energy: -161.570469 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -584.207638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.464315 (E_RNA) where: Base-Base interactions energy: -430.174 where: short stacking energy: -162.525 Base-Backbone interact. energy: -0.002 local terms energy: -154.288274 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -570.536301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.536301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.049051 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.001 local terms energy: -150.080837 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -47.369 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: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -565.066963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.549033 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -162.636 Base-Backbone interact. energy: -0.010 local terms energy: -150.274547 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -50.262 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: 7, replica: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -573.845305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.900873 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.003 local terms energy: -152.118303 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.437 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: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -575.234465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.323641 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.001 local terms energy: -143.663867 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.225 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: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -517.265226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.560483 (E_RNA) where: Base-Base interactions energy: -383.315 where: short stacking energy: -135.629 Base-Backbone interact. energy: -0.287 local terms energy: -134.664620 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -519.063323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.063323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.340850 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -136.538 Base-Backbone interact. energy: 2.795 local terms energy: -134.664246 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -608.290836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.552900 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -171.859 Base-Backbone interact. energy: -0.042 local terms energy: -168.552767 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -51.469 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -590.602443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.602443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.915034 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.163 local terms energy: -165.739410 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -579.536054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839878 (E_RNA) where: Base-Base interactions energy: -429.914 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.159 local terms energy: -151.486233 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -577.615564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.615564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045064 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.045 local terms energy: -152.944771 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -575.962786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101257 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.014 local terms energy: -151.629410 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -580.465729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.465729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.730388 (E_RNA) where: Base-Base interactions energy: -424.526 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.001 local terms energy: -156.203607 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -562.584763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969163 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.002 local terms energy: -157.189947 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -562.823252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.823252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235008 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.022 local terms energy: -149.148812 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -524.335595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.335595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.929522 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -144.865 Base-Backbone interact. energy: 1.453 local terms energy: -145.720845 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -509.624300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.649023 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -139.874 Base-Backbone interact. energy: -0.131 local terms energy: -137.041330 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -604.148641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.148641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341264 (E_RNA) where: Base-Base interactions energy: -434.470 where: short stacking energy: -169.348 Base-Backbone interact. energy: -0.138 local terms energy: -169.733428 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -579.056715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.056715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263380 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -160.322 Base-Backbone interact. energy: -0.005 local terms energy: -160.599369 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -573.538176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.538176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.765444 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.262 local terms energy: -151.934496 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.906 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: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -581.555631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.555631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.913810 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.231 local terms energy: -157.421571 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -579.053620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.053620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.324350 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.001 local terms energy: -151.887460 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -48.384 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: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -567.527535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.527535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.882300 (E_RNA) where: Base-Base interactions energy: -419.537 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.002 local terms energy: -148.342547 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -558.643849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.013960 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.280 local terms energy: -152.020233 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -560.317822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.751159 (E_RNA) where: Base-Base interactions energy: -415.055 where: short stacking energy: -159.162 Base-Backbone interact. energy: -0.046 local terms energy: -145.649990 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -50.567 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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -524.915905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.915905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333174 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.356 local terms energy: -133.524065 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -494.503296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.503296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.921513 (E_RNA) where: Base-Base interactions energy: -372.388 where: short stacking energy: -139.606 Base-Backbone interact. energy: 0.164 local terms energy: -124.254955 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -616.718937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.718937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.075635 (E_RNA) where: Base-Base interactions energy: -440.718 where: short stacking energy: -171.262 Base-Backbone interact. energy: -0.000 local terms energy: -176.356874 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -52.436 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -590.263889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.384608 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.218 local terms energy: -161.995476 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -594.427707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.427707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726165 (E_RNA) where: Base-Base interactions energy: -439.672 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.014 local terms energy: -155.308365 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -585.973400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.973400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.081481 (E_RNA) where: Base-Base interactions energy: -427.004 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.278 local terms energy: -158.799089 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -51.698 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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -567.048531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.801785 (E_RNA) where: Base-Base interactions energy: -416.326 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.016 local terms energy: -151.460265 where: bonds (distance) C4'-P energy: -31.731 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -43.759 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -576.534990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.534990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.884796 (E_RNA) where: Base-Base interactions energy: -430.199 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.002 local terms energy: -146.683471 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -571.765293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.765293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925546 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.005 local terms energy: -152.339805 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -563.326826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.633613 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.001 local terms energy: -149.978999 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -49.489 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: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -496.957665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.957665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.322805 (E_RNA) where: Base-Base interactions energy: -373.640 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.196 local terms energy: -128.109078 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.622 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -521.798054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.798054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.829485 (E_RNA) where: Base-Base interactions energy: -376.753 where: short stacking energy: -136.639 Base-Backbone interact. energy: -0.106 local terms energy: -146.340379 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -602.083397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.246817 (E_RNA) where: Base-Base interactions energy: -434.925 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -167.320386 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.780 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: 457 Temperature: 0.950000 Total energy: -595.453955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.453955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.651229 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.004 local terms energy: -162.144374 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.394 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -589.806670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.806670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.168982 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.001 local terms energy: -162.296157 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -582.859712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.859712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037071 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.003 local terms energy: -148.361861 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -48.644 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: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -575.841549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.841549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774165 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.105 local terms energy: -155.225978 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -574.628547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.628547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199493 (E_RNA) where: Base-Base interactions energy: -425.714 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.001 local terms energy: -149.484694 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -573.514891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.514891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759525 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.000 local terms energy: -146.203874 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -572.330417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.493781 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -158.493 Base-Backbone interact. energy: -0.002 local terms energy: -147.988948 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -496.509849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.509849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.935026 (E_RNA) where: Base-Base interactions energy: -369.259 where: short stacking energy: -135.603 Base-Backbone interact. energy: -0.590 local terms energy: -128.328240 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -517.462682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.462682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.520480 (E_RNA) where: Base-Base interactions energy: -387.461 where: short stacking energy: -148.425 Base-Backbone interact. energy: 3.053 local terms energy: -134.112695 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -41.036 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: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -606.377206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.930282 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.002 local terms energy: -163.356139 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -52.493 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: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -598.036718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476308 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -171.209 Base-Backbone interact. energy: -0.000 local terms energy: -161.821545 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.667 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: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -585.012047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.012047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.140194 (E_RNA) where: Base-Base interactions energy: -424.112 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.239 local terms energy: -160.788598 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.803 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: 458 Temperature: 1.050000 Total energy: -585.336903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.756988 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -168.041 Base-Backbone interact. energy: -0.239 local terms energy: -154.127600 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -581.461941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.843686 (E_RNA) where: Base-Base interactions energy: -421.637 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.001 local terms energy: -160.206324 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -50.749 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: 458 Temperature: 1.150000 Total energy: -571.520141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.520141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.044715 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -147.827698 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -572.384267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.384267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.607660 (E_RNA) where: Base-Base interactions energy: -428.727 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.013 local terms energy: -143.867370 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -562.665582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.665582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.934202 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.216 local terms energy: -149.626089 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.820 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: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -531.309712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.750198 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -145.349 Base-Backbone interact. energy: 1.424 local terms energy: -141.319635 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -43.732 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: 458 Temperature: 1.350000 Total energy: -492.856523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.856523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.529065 (E_RNA) where: Base-Base interactions energy: -366.013 where: short stacking energy: -133.736 Base-Backbone interact. energy: -0.227 local terms energy: -127.314635 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.602542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.602542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.052512 (E_RNA) where: Base-Base interactions energy: -444.725 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.001 local terms energy: -171.952000 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -52.999 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -608.047620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.047620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.185434 (E_RNA) where: Base-Base interactions energy: -447.554 where: short stacking energy: -170.252 Base-Backbone interact. energy: -0.042 local terms energy: -160.589592 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -593.313837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.519751 (E_RNA) where: Base-Base interactions energy: -434.481 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.046 local terms energy: -158.993401 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -49.918 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: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -587.374504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.374504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552554 (E_RNA) where: Base-Base interactions energy: -426.893 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.001 local terms energy: -160.658926 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -578.219159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.456886 (E_RNA) where: Base-Base interactions energy: -416.224 where: short stacking energy: -157.285 Base-Backbone interact. energy: -0.021 local terms energy: -162.212442 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -576.213660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.213660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.574619 (E_RNA) where: Base-Base interactions energy: -429.393 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.048 local terms energy: -147.134129 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -567.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129593 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.008 local terms energy: -146.987013 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -543.530045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767199 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -145.886 Base-Backbone interact. energy: 0.172 local terms energy: -134.030388 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -44.009 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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -562.964379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.964379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.438612 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.042 local terms energy: -152.906447 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.051 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: 459 Temperature: 1.350000 Total energy: -494.795498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.795498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.600817 (E_RNA) where: Base-Base interactions energy: -373.714 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.017 local terms energy: -121.870718 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -41.148 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: 460 Temperature: 0.900000 Total energy: -614.864888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.864888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.930180 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.000 local terms energy: -169.989025 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -51.842 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -603.542231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.542231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751818 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.000 local terms energy: -166.529007 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -589.470617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.470617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.130755 (E_RNA) where: Base-Base interactions energy: -423.079 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.003 local terms energy: -167.049482 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -582.175455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.175455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.489649 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.582 local terms energy: -159.737822 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -48.870 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: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -585.514293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.514293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.705360 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -167.728 Base-Backbone interact. energy: -0.886 local terms energy: -158.507021 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -50.353 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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -561.452962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693197 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -161.653 Base-Backbone interact. energy: -0.011 local terms energy: -142.664273 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -560.360026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124461 (E_RNA) where: Base-Base interactions energy: -416.478 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.025 local terms energy: -144.621473 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -49.934 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: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -524.850466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.850466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.299943 (E_RNA) where: Base-Base interactions energy: -397.772 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.254 local terms energy: -127.273354 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -549.432730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.432730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.037372 (E_RNA) where: Base-Base interactions energy: -400.631 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.557 local terms energy: -148.849484 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -475.590085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.590085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.928285 (E_RNA) where: Base-Base interactions energy: -357.128 where: short stacking energy: -130.972 Base-Backbone interact. energy: -1.950 local terms energy: -120.544455 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -607.680405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.680405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812222 (E_RNA) where: Base-Base interactions energy: -444.020 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.008 local terms energy: -163.783689 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -50.421 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: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -605.946715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.211300 (E_RNA) where: Base-Base interactions energy: -439.977 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.041 local terms energy: -167.531899 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -589.331456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.331456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944370 (E_RNA) where: Base-Base interactions energy: -428.441 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.242 local terms energy: -161.260906 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -592.030471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.030471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277643 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.000 local terms energy: -164.042001 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -577.736505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.736505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.879292 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.010 local terms energy: -155.711070 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -554.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.237867 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.175 local terms energy: -147.747820 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -44.624 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: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -553.814881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.814881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.303566 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.013 local terms energy: -137.226524 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -48.889 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: 8, replica: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -559.746526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.746526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.312222 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -156.029 Base-Backbone interact. energy: -0.000 local terms energy: -151.215631 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.689 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -530.856386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.305470 (E_RNA) where: Base-Base interactions energy: -386.740 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.174 local terms energy: -144.391819 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -39.187 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -493.552243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.552243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.780676 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -139.771 Base-Backbone interact. energy: 2.361 local terms energy: -130.967655 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -613.679927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.679927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.081238 (E_RNA) where: Base-Base interactions energy: -441.937 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.001 local terms energy: -172.142449 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -597.160338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.160338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.574854 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -172.572 Base-Backbone interact. energy: -0.001 local terms energy: -152.692396 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -584.136808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.136808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513939 (E_RNA) where: Base-Base interactions energy: -434.495 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.001 local terms energy: -150.017647 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -47.444 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -590.013920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.251971 (E_RNA) where: Base-Base interactions energy: -429.270 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.289 local terms energy: -160.774334 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -585.116434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.116434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270149 (E_RNA) where: Base-Base interactions energy: -431.968 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.016 local terms energy: -153.286093 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -48.312 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: 462 Temperature: 1.150000 Total energy: -557.336365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.336365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981495 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.002 local terms energy: -140.639480 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -45.599 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: 7, replica: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -558.644094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922948 (E_RNA) where: Base-Base interactions energy: -413.576 where: short stacking energy: -153.376 Base-Backbone interact. energy: -0.000 local terms energy: -145.346445 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -570.103747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.103747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.771907 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -162.900 Base-Backbone interact. energy: -0.026 local terms energy: -151.797937 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -502.042896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.042896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908679 (E_RNA) where: Base-Base interactions energy: -381.345 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.090 local terms energy: -127.117833 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.644 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -512.942447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.942447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809521 (E_RNA) where: Base-Base interactions energy: -380.600 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.441 local terms energy: -132.769256 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -40.045 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: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -608.563161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.563161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.885527 (E_RNA) where: Base-Base interactions energy: -449.860 where: short stacking energy: -173.570 Base-Backbone interact. energy: -0.060 local terms energy: -159.813938 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.857 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -595.142669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.142669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.345789 (E_RNA) where: Base-Base interactions energy: -434.076 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.003 local terms energy: -161.266745 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -51.353 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -596.466155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.602923 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.122 local terms energy: -156.291118 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -582.741280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.741280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.144169 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.007 local terms energy: -159.856910 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -47.088 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -584.090668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.092132 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.004 local terms energy: -162.482961 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -556.150676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.150676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.879264 (E_RNA) where: Base-Base interactions energy: -408.483 where: short stacking energy: -151.096 Base-Backbone interact. energy: -0.001 local terms energy: -151.666290 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -553.944177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304712 (E_RNA) where: Base-Base interactions energy: -418.050 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.002 local terms energy: -136.252399 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -564.668589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.943962 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.002 local terms energy: -144.012844 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -49.561 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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -484.162980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.162980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.117336 (E_RNA) where: Base-Base interactions energy: -361.009 where: short stacking energy: -131.072 Base-Backbone interact. energy: 1.104 local terms energy: -126.213114 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -513.892549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.892549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.475225 (E_RNA) where: Base-Base interactions energy: -393.144 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.111 local terms energy: -121.510933 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -611.094084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.094084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495731 (E_RNA) where: Base-Base interactions energy: -440.085 where: short stacking energy: -172.411 Base-Backbone interact. energy: -0.437 local terms energy: -170.973362 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -603.795361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973316 (E_RNA) where: Base-Base interactions energy: -435.881 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.002 local terms energy: -168.738521 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -51.606 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -584.636500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041143 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.004 local terms energy: -156.369626 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -585.748881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.748881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.001952 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.008 local terms energy: -162.403013 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -577.721589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.721589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.358408 (E_RNA) where: Base-Base interactions energy: -421.388 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.006 local terms energy: -156.964119 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -564.349876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.866534 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.001 local terms energy: -148.144010 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -565.535188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.535188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795010 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.005 local terms energy: -146.683512 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -556.363804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722864 (E_RNA) where: Base-Base interactions energy: -413.784 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.001 local terms energy: -142.938221 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -45.984 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: 464 Temperature: 1.300000 Total energy: -530.512235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482596 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -154.682 Base-Backbone interact. energy: -0.261 local terms energy: -131.837486 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -43.252 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: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -476.119532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.119532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.069068 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -130.058 Base-Backbone interact. energy: -0.180 local terms energy: -109.839045 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -611.385310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.385310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462363 (E_RNA) where: Base-Base interactions energy: -443.267 where: short stacking energy: -173.790 Base-Backbone interact. energy: -0.001 local terms energy: -168.194804 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -605.973329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.383195 (E_RNA) where: Base-Base interactions energy: -444.011 where: short stacking energy: -175.134 Base-Backbone interact. energy: -0.004 local terms energy: -162.367935 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -585.357675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.357675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140178 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.004 local terms energy: -168.370166 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -593.778248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.778248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.936082 (E_RNA) where: Base-Base interactions energy: -431.547 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.000 local terms energy: -162.389103 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -50.711 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: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -578.698387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.997093 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.002 local terms energy: -161.987172 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -572.859593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.469676 (E_RNA) where: Base-Base interactions energy: -421.034 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.003 local terms energy: -152.432489 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -49.426 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: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -562.575739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.723172 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.002 local terms energy: -145.431868 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -558.562216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.562216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840592 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -159.872 Base-Backbone interact. energy: -0.102 local terms energy: -146.105296 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -516.843705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.843705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453906 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -149.433 Base-Backbone interact. energy: -0.348 local terms energy: -127.773066 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -477.962421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.962421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.343775 (E_RNA) where: Base-Base interactions energy: -356.379 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.718 local terms energy: -124.246975 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -607.486375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.486375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.866686 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -164.102 Base-Backbone interact. energy: -0.002 local terms energy: -164.804320 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -598.954306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982135 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.003 local terms energy: -164.199965 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -600.837047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.837047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.156355 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -170.922 Base-Backbone interact. energy: 0.095 local terms energy: -165.395366 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -583.036637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.036637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.293036 (E_RNA) where: Base-Base interactions energy: -422.355 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.005 local terms energy: -160.932804 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -583.762870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.762870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016656 (E_RNA) where: Base-Base interactions energy: -434.855 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.002 local terms energy: -149.159431 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -575.663208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.663208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057260 (E_RNA) where: Base-Base interactions energy: -427.441 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.000 local terms energy: -148.615454 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -570.799252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.799252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381852 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -160.325 Base-Backbone interact. energy: -0.001 local terms energy: -146.736722 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -45.609 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -547.989560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.989560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410454 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.001 local terms energy: -134.267828 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -46.913 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: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -533.438341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.438341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965712 (E_RNA) where: Base-Base interactions energy: -395.015 where: short stacking energy: -150.096 Base-Backbone interact. energy: 1.083 local terms energy: -140.032830 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -45.332 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: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -486.325515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.325515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.901959 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.052 local terms energy: -120.072664 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -602.001589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.001589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.104347 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -169.444513 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -49.446 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: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -607.126382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.126382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.498548 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.042 local terms energy: -170.442890 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -596.589591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.837639 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.178 local terms energy: -163.576070 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -587.793863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.793863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035082 (E_RNA) where: Base-Base interactions energy: -427.808 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.058 local terms energy: -160.169087 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.901 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: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -586.005922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.235204 (E_RNA) where: Base-Base interactions energy: -424.615 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.002 local terms energy: -161.617642 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -49.432 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: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -570.907274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.907274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647240 (E_RNA) where: Base-Base interactions energy: -420.674 where: short stacking energy: -166.348 Base-Backbone interact. energy: -0.001 local terms energy: -150.972353 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -566.741184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.741184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.080776 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.003 local terms energy: -153.384656 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -540.700565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.700565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962315 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.004 local terms energy: -127.954571 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -527.074137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.074137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.457074 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.085 local terms energy: -127.034894 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -482.753718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.753718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.573719 (E_RNA) where: Base-Base interactions energy: -357.889 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.166 local terms energy: -129.229535 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -40.304 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.710 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -607.930709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.930709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116568 (E_RNA) where: Base-Base interactions energy: -444.443 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.003 local terms energy: -163.670978 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -601.954345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073102 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.002 local terms energy: -164.187979 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -585.764331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.482876 (E_RNA) where: Base-Base interactions energy: -425.776 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.000 local terms energy: -160.706763 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.083 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -581.960494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.960494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.229560 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.001 local terms energy: -150.781080 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -569.935445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.935445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014190 (E_RNA) where: Base-Base interactions energy: -430.288 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.004 local terms energy: -140.897666 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -570.020173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.020173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711656 (E_RNA) where: Base-Base interactions energy: -411.814 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.000 local terms energy: -158.897107 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -545.319033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533748 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.008 local terms energy: -138.118846 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -44.872 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: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -549.556442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.556442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.035486 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.014 local terms energy: -144.508843 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.236 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: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -521.535935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.535935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.232220 (E_RNA) where: Base-Base interactions energy: -395.696 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.585 local terms energy: -127.049412 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -477.874242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.935880 (E_RNA) where: Base-Base interactions energy: -344.830 where: short stacking energy: -118.936 Base-Backbone interact. energy: 1.418 local terms energy: -139.523201 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -601.282216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653420 (E_RNA) where: Base-Base interactions energy: -439.643 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.001 local terms energy: -162.161511 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -608.311267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.431149 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -174.198 Base-Backbone interact. energy: -0.003 local terms energy: -166.732868 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -593.950447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.950447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515121 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.000 local terms energy: -162.591760 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -573.893675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.893675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433935 (E_RNA) where: Base-Base interactions energy: -418.140 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.413 local terms energy: -156.924842 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -584.016440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.016440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.217568 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.000 local terms energy: -155.866182 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.876 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: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -576.833159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.833159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.041634 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.000 local terms energy: -148.947638 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -48.885 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: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -529.495927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665746 (E_RNA) where: Base-Base interactions energy: -396.458 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.289 local terms energy: -134.803857 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -520.358479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.358479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.732325 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -146.891 Base-Backbone interact. energy: -0.368 local terms energy: -131.765509 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -39.295 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -547.259122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.259122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536507 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.507 local terms energy: -131.533226 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -44.190 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: 469 Temperature: 1.350000 Total energy: -469.319598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.319598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.906505 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -138.322 Base-Backbone interact. energy: 0.573 local terms energy: -123.275978 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -593.011236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.011236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.374034 (E_RNA) where: Base-Base interactions energy: -439.438 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.001 local terms energy: -153.935278 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -601.295600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.295600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.431492 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.002 local terms energy: -163.836760 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -50.170 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: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -583.998522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.998522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.418789 (E_RNA) where: Base-Base interactions energy: -430.483 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.001 local terms energy: -153.934250 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.574 tors. eta vs tors. theta energy: -49.291 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -572.867944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.867944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.371718 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.363 local terms energy: -160.246998 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -578.410412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.669297 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.002 local terms energy: -161.367694 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -576.987452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266550 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -155.756 Base-Backbone interact. energy: -0.000 local terms energy: -163.271291 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -539.211157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.211157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.687776 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -144.665 Base-Backbone interact. energy: -0.577 local terms energy: -139.929372 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -45.043 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: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -520.309854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.309854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.986499 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -150.678 Base-Backbone interact. energy: 1.338 local terms energy: -133.042278 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -491.016158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.016158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262623 (E_RNA) where: Base-Base interactions energy: -354.464 where: short stacking energy: -125.492 Base-Backbone interact. energy: -0.116 local terms energy: -137.683121 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -533.142608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.142608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.527486 (E_RNA) where: Base-Base interactions energy: -393.684 where: short stacking energy: -148.067 Base-Backbone interact. energy: -0.074 local terms energy: -139.769451 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -596.678628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.678628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900630 (E_RNA) where: Base-Base interactions energy: -433.528 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.018 local terms energy: -163.354186 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -51.132 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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -600.486670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.486670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.635874 (E_RNA) where: Base-Base interactions energy: -439.170 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.402 local terms energy: -161.063863 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -591.882785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.150262 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.292 local terms energy: -157.698661 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -590.756806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.756806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.873008 (E_RNA) where: Base-Base interactions energy: -430.314 where: short stacking energy: -161.562 Base-Backbone interact. energy: -0.157 local terms energy: -160.402629 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -555.653261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.110656 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.165 local terms energy: -145.251856 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -47.838 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: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -565.811304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.811304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.387195 (E_RNA) where: Base-Base interactions energy: -419.193 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.001 local terms energy: -147.192670 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -514.965383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.965383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.226839 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.015 local terms energy: -138.965966 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 1.261 (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: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -548.028561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.028561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.779449 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.018 local terms energy: -151.530405 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -49.802 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -472.346429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.346429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.653373 (E_RNA) where: Base-Base interactions energy: -343.436 where: short stacking energy: -118.760 Base-Backbone interact. energy: -0.172 local terms energy: -131.500977 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 2.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -552.443713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.443713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.882001 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -152.439 Base-Backbone interact. energy: 0.619 local terms energy: -144.208403 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -48.193 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -611.249181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.249181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.994930 (E_RNA) where: Base-Base interactions energy: -442.371 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.278 local terms energy: -169.346240 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -599.517354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.637855 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.040 local terms energy: -165.753410 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -50.082 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -592.011730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.011730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.298454 (E_RNA) where: Base-Base interactions energy: -436.852 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.001 local terms energy: -155.445690 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -591.754430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.754430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853136 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.001 local terms energy: -157.231770 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -566.449924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.449924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216231 (E_RNA) where: Base-Base interactions energy: -421.634 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.279 local terms energy: -145.302412 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -554.311332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.311332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602878 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -162.550 Base-Backbone interact. energy: -0.016 local terms energy: -131.815316 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -553.050072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.050072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.310455 (E_RNA) where: Base-Base interactions energy: -416.211 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.005 local terms energy: -137.843425 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -520.447513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.447513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.902418 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -150.317 Base-Backbone interact. energy: -0.101 local terms energy: -144.150265 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -548.682475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.066540 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.006 local terms energy: -132.934705 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -468.383793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.383793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.585614 (E_RNA) where: Base-Base interactions energy: -350.347 where: short stacking energy: -128.383 Base-Backbone interact. energy: 0.467 local terms energy: -124.619212 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -37.524 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -600.635241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.635241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.046786 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.007 local terms energy: -159.781106 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.789769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.789769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867565 (E_RNA) where: Base-Base interactions energy: -433.140 where: short stacking energy: -166.797 Base-Backbone interact. energy: 0.203 local terms energy: -167.930117 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -583.842784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515427 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -172.992 Base-Backbone interact. energy: -0.002 local terms energy: -147.975085 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -575.482731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903412 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -158.896 Base-Backbone interact. energy: -0.044 local terms energy: -156.198544 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -583.440758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.440758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.731442 (E_RNA) where: Base-Base interactions energy: -427.526 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -156.204716 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.008 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: 473 Temperature: 1.150000 Total energy: -573.518554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.518554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788521 (E_RNA) where: Base-Base interactions energy: -423.650 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.002 local terms energy: -150.136450 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -559.785195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.785195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.995248 (E_RNA) where: Base-Base interactions energy: -406.735 where: short stacking energy: -152.545 Base-Backbone interact. energy: -0.002 local terms energy: -153.257468 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -46.212 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: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -542.860684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.860684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.268156 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.004 local terms energy: -136.204080 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -516.588749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.588749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.915029 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -144.169 Base-Backbone interact. energy: -0.249 local terms energy: -128.031723 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -471.851154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.851154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.554200 (E_RNA) where: Base-Base interactions energy: -352.818 where: short stacking energy: -122.742 Base-Backbone interact. energy: 1.868 local terms energy: -125.604105 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -597.868313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.868313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.975663 (E_RNA) where: Base-Base interactions energy: -438.944 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.001 local terms energy: -159.030699 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -49.751 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -599.039371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.039371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.172131 (E_RNA) where: Base-Base interactions energy: -439.834 where: short stacking energy: -174.438 Base-Backbone interact. energy: -0.000 local terms energy: -159.338389 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -586.686587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123332 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.001 local terms energy: -161.307474 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.605 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: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -586.807288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.807288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.174623 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.216 local terms energy: -163.480249 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -50.704 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: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -584.162197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.162197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.682056 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -168.959 Base-Backbone interact. energy: -0.001 local terms energy: -162.952357 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -560.428597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.012590 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -166.748 Base-Backbone interact. energy: 1.653 local terms energy: -139.360980 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -563.520289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.520289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.858804 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.041 local terms energy: -145.773960 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -551.415238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.415238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.563845 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.043 local terms energy: -141.598466 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -527.822109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.822109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.232266 (E_RNA) where: Base-Base interactions energy: -389.749 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.005 local terms energy: -138.478324 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -476.393077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.393077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.751335 (E_RNA) where: Base-Base interactions energy: -366.159 where: short stacking energy: -128.917 Base-Backbone interact. energy: -0.131 local terms energy: -114.546208 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 4.358 (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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -597.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.781929 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.123 local terms energy: -159.241770 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.023 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: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -595.057114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.057114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.558306 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -172.986 Base-Backbone interact. energy: -0.002 local terms energy: -152.921791 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -582.824885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.824885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.247204 (E_RNA) where: Base-Base interactions energy: -425.900 where: short stacking energy: -160.188 Base-Backbone interact. energy: -0.005 local terms energy: -157.342205 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -577.081068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.387693 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.001 local terms energy: -150.807343 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.238 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: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -580.568360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.568360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.733146 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.003 local terms energy: -156.595134 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.162 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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -572.422480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.017110 (E_RNA) where: Base-Base interactions energy: -434.483 where: short stacking energy: -169.963 Base-Backbone interact. energy: -0.168 local terms energy: -138.366187 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.231 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: 475 Temperature: 1.200000 Total energy: -564.142169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512930 (E_RNA) where: Base-Base interactions energy: -413.988 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.007 local terms energy: -150.517622 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.844 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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -560.112649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.729673 (E_RNA) where: Base-Base interactions energy: -419.858 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.003 local terms energy: -140.868366 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -48.769 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: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -530.995106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.995106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.645553 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -150.337 Base-Backbone interact. energy: -0.335 local terms energy: -127.263785 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -464.363660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.363660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.831486 (E_RNA) where: Base-Base interactions energy: -357.828 where: short stacking energy: -131.314 Base-Backbone interact. energy: 0.917 local terms energy: -112.300680 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -601.271276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.271276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.534721 (E_RNA) where: Base-Base interactions energy: -441.135 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.244 local terms energy: -160.156123 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.653 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: 476 Temperature: 0.950000 Total energy: -604.030002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.030002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.166023 (E_RNA) where: Base-Base interactions energy: -436.494 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.001 local terms energy: -167.671223 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.178 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: 476 Temperature: 1.000000 Total energy: -595.329548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736585 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.577 local terms energy: -168.156311 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -591.881397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.881397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.203148 (E_RNA) where: Base-Base interactions energy: -442.656 where: short stacking energy: -168.202 Base-Backbone interact. energy: -0.000 local terms energy: -149.547230 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -576.064720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.064720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262237 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.002 local terms energy: -148.150902 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.694 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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -565.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.257528 (E_RNA) where: Base-Base interactions energy: -407.742 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.197 local terms energy: -158.318735 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -556.265556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.265556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677108 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -163.617 Base-Backbone interact. energy: -0.001 local terms energy: -135.951342 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -556.763560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.008976 (E_RNA) where: Base-Base interactions energy: -416.627 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.003 local terms energy: -140.378776 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -48.133 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: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -532.000089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.000089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.555588 (E_RNA) where: Base-Base interactions energy: -398.213 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.003 local terms energy: -134.340049 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -43.017 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: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -479.996470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.996470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.448475 (E_RNA) where: Base-Base interactions energy: -350.313 where: short stacking energy: -130.627 Base-Backbone interact. energy: 4.154 local terms energy: -137.288526 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -603.132166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.132166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.343352 (E_RNA) where: Base-Base interactions energy: -443.193 where: short stacking energy: -169.888 Base-Backbone interact. energy: -0.001 local terms energy: -160.148939 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.606 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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -599.691271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.691271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.107514 (E_RNA) where: Base-Base interactions energy: -437.994 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.002 local terms energy: -162.111960 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.398 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -599.936367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.207967 (E_RNA) where: Base-Base interactions energy: -431.940 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.183 local terms energy: -168.084922 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -51.032 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -588.469418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.469418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.976815 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.122 local terms energy: -163.771997 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -51.761 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -572.300596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.569427 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.016 local terms energy: -146.871002 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.269 (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: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -561.126010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.216357 (E_RNA) where: Base-Base interactions energy: -428.318 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.242 local terms energy: -132.656451 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -574.441456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.441456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.904966 (E_RNA) where: Base-Base interactions energy: -424.590 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.002 local terms energy: -150.313176 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -545.334457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.334457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101981 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.001 local terms energy: -148.114501 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -553.186631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.186631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.628709 (E_RNA) where: Base-Base interactions energy: -411.199 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.000 local terms energy: -142.567876 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -487.754384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.553688 (E_RNA) where: Base-Base interactions energy: -365.989 where: short stacking energy: -140.831 Base-Backbone interact. energy: -0.585 local terms energy: -123.978936 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -601.496264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.496264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718295 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -170.333 Base-Backbone interact. energy: -0.004 local terms energy: -164.031624 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -52.095 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -594.800515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984836 (E_RNA) where: Base-Base interactions energy: -429.541 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.001 local terms energy: -165.443246 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -595.131047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.131047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286899 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.166 local terms energy: -162.348678 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -48.945 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: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -579.691172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.691172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.958964 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.001 local terms energy: -156.409500 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -49.641 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: 3 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -556.186561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.186561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.589625 (E_RNA) where: Base-Base interactions energy: -422.096 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.042 local terms energy: -134.949577 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -563.104802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.619370 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.290 local terms energy: -149.362716 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -556.482785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.482785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722241 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.004 local terms energy: -142.886244 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -45.556 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: 478 Temperature: 1.250000 Total energy: -553.747413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.747413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.940038 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.014 local terms energy: -136.897096 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -558.440965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.440965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.788438 (E_RNA) where: Base-Base interactions energy: -418.505 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.002 local terms energy: -140.282065 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -467.458691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.458691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.516550 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -130.504 Base-Backbone interact. energy: 0.897 local terms energy: -118.758189 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 3.058 (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: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -607.345219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.345219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.732672 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.211 local terms energy: -163.051258 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -600.854256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.059926 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.000 local terms energy: -166.439507 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -591.249897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.249897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405819 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -165.178 Base-Backbone interact. energy: -0.001 local terms energy: -160.307984 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -49.437 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: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -577.400520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.400520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078359 (E_RNA) where: Base-Base interactions energy: -428.082 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.312 local terms energy: -150.134305 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -583.261079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.261079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415848 (E_RNA) where: Base-Base interactions energy: -429.589 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.002 local terms energy: -153.824758 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -562.485908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.485908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.882705 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.003 local terms energy: -147.628806 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.234 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: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -561.546786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.546786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182281 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.010 local terms energy: -148.967126 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -558.918907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.108567 (E_RNA) where: Base-Base interactions energy: -423.468 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.000 local terms energy: -135.640551 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -552.493065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.493065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.734059 (E_RNA) where: Base-Base interactions energy: -410.230 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.886 local terms energy: -141.617844 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -493.342331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.342331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.981837 (E_RNA) where: Base-Base interactions energy: -359.359 where: short stacking energy: -125.882 Base-Backbone interact. energy: 0.092 local terms energy: -135.714714 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.000656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199835 (E_RNA) where: Base-Base interactions energy: -443.792 where: short stacking energy: -173.213 Base-Backbone interact. energy: -0.292 local terms energy: -162.115695 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -605.364436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.364436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.584182 (E_RNA) where: Base-Base interactions energy: -446.536 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.412 local terms energy: -158.921383 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -591.956141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.010294 (E_RNA) where: Base-Base interactions energy: -438.823 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.002 local terms energy: -153.186126 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -50.655 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: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -586.311593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.311593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.467038 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.007 local terms energy: -155.150256 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.687 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: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -579.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.920991 (E_RNA) where: Base-Base interactions energy: -426.020 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.240 local terms energy: -153.660263 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -553.332475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.332475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035789 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.047 local terms energy: -146.441213 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -565.556867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909492 (E_RNA) where: Base-Base interactions energy: -418.561 where: short stacking energy: -161.659 Base-Backbone interact. energy: -0.122 local terms energy: -147.226268 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -533.922199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.922199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.447915 (E_RNA) where: Base-Base interactions energy: -399.992 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.363 local terms energy: -134.357314 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -552.994419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.994419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.405125 (E_RNA) where: Base-Base interactions energy: -412.252 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.000 local terms energy: -141.152250 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -488.787692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.787692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.329708 (E_RNA) where: Base-Base interactions energy: -366.619 where: short stacking energy: -128.835 Base-Backbone interact. energy: 1.105 local terms energy: -125.815742 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -605.327661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.327661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546571 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.042 local terms energy: -163.631399 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -595.978903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.978903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983791 (E_RNA) where: Base-Base interactions energy: -434.516 where: short stacking energy: -168.333 Base-Backbone interact. energy: -0.003 local terms energy: -161.464345 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -588.911528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.911528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.221662 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.004 local terms energy: -163.423427 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -51.612 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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -582.052847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140966 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.590 local terms energy: -146.407264 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -581.690910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933042 (E_RNA) where: Base-Base interactions energy: -424.895 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.004 local terms energy: -157.033926 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -565.436290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.436290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.829290 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.001 local terms energy: -150.276900 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -48.682 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: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -559.295501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.295501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.031857 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -152.732 Base-Backbone interact. energy: 0.444 local terms energy: -158.985227 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -561.240412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.240412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.551489 (E_RNA) where: Base-Base interactions energy: -403.472 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.002 local terms energy: -158.077402 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -530.514674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.514674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.630769 (E_RNA) where: Base-Base interactions energy: -390.274 where: short stacking energy: -142.058 Base-Backbone interact. energy: -0.601 local terms energy: -139.755969 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -489.365737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.365737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.509298 (E_RNA) where: Base-Base interactions energy: -351.725 where: short stacking energy: -126.425 Base-Backbone interact. energy: -0.994 local terms energy: -137.789869 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -36.649 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: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -602.414803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.414803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.635213 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.000 local terms energy: -163.520080 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -586.278209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.508886 (E_RNA) where: Base-Base interactions energy: -432.394 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.001 local terms energy: -154.113993 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -586.129783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.129783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.273153 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.001 local terms energy: -164.353270 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -574.393641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.393641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298979 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.002 local terms energy: -150.106208 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -576.304428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.304428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551675 (E_RNA) where: Base-Base interactions energy: -425.153 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.001 local terms energy: -151.398053 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -49.816 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: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -568.492555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.492555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.822263 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -148.800214 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -49.932 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: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -567.958265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.958265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.218739 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.001 local terms energy: -141.819883 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -557.039620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.445407 (E_RNA) where: Base-Base interactions energy: -418.265 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.125 local terms energy: -139.056197 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.950 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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -489.691551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.691551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.549076 (E_RNA) where: Base-Base interactions energy: -363.390 where: short stacking energy: -137.251 Base-Backbone interact. energy: -0.359 local terms energy: -127.165068 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -532.981920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.981920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.399871 (E_RNA) where: Base-Base interactions energy: -394.117 where: short stacking energy: -146.040 Base-Backbone interact. energy: -0.065 local terms energy: -139.217377 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -606.115976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.115976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.329833 (E_RNA) where: Base-Base interactions energy: -438.997 where: short stacking energy: -170.295 Base-Backbone interact. energy: -0.001 local terms energy: -167.331329 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -50.917 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: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -587.142743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.142743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.289930 (E_RNA) where: Base-Base interactions energy: -433.792 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.001 local terms energy: -153.497213 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -47.531 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -591.000848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.184631 (E_RNA) where: Base-Base interactions energy: -433.351 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.212 local terms energy: -157.760640 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -585.336053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513525 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -168.730 Base-Backbone interact. energy: -0.000 local terms energy: -158.851787 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -50.183 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: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -570.565476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.565476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.600124 (E_RNA) where: Base-Base interactions energy: -428.242 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.010 local terms energy: -142.348517 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -564.070166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.381854 (E_RNA) where: Base-Base interactions energy: -417.871 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.171 local terms energy: -146.340302 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -51.584 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: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -559.784767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.733615 (E_RNA) where: Base-Base interactions energy: -415.851 where: short stacking energy: -156.951 Base-Backbone interact. energy: -0.392 local terms energy: -144.490734 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -49.396 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -489.549047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.709851 (E_RNA) where: Base-Base interactions energy: -365.355 where: short stacking energy: -140.993 Base-Backbone interact. energy: 0.460 local terms energy: -127.508852 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -557.468963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.468963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723364 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.240 local terms energy: -143.323334 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -533.449122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.449122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706877 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.129 local terms energy: -135.386637 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -607.244480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.244480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286528 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.001 local terms energy: -167.740304 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -582.700128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.700128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.045867 (E_RNA) where: Base-Base interactions energy: -432.896 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.238 local terms energy: -149.910887 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.940342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.940342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289458 (E_RNA) where: Base-Base interactions energy: -435.523 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.001 local terms energy: -159.765286 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -49.226 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -590.105395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.105395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.448976 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.051 local terms energy: -156.340984 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -573.659292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.659292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.897674 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.651 local terms energy: -162.165290 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -26.586 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -564.891189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.322066 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.408 local terms energy: -143.403415 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -559.092921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.092921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.968169 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -155.974 Base-Backbone interact. energy: 1.235 local terms energy: -148.672022 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -482.897452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.897452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.400758 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -126.988 Base-Backbone interact. energy: 2.155 local terms energy: -126.331734 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -547.180003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.670633 (E_RNA) where: Base-Base interactions energy: -407.803 where: short stacking energy: -155.775 Base-Backbone interact. energy: -0.002 local terms energy: -139.866106 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -49.697 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -566.609048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.609048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467693 (E_RNA) where: Base-Base interactions energy: -420.693 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.002 local terms energy: -146.772748 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -606.404155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.404155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.489473 (E_RNA) where: Base-Base interactions energy: -451.188 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.000 local terms energy: -155.528934 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.085 (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: 485 Temperature: 0.950000 Total energy: -607.034242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.034242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.260206 (E_RNA) where: Base-Base interactions energy: -442.823 where: short stacking energy: -172.008 Base-Backbone interact. energy: -0.014 local terms energy: -164.423973 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -581.371754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486318 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.003 local terms energy: -151.540485 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.489 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -585.610639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.610639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.757597 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.001 local terms energy: -155.886591 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -568.569279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.569279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095132 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -161.438 Base-Backbone interact. energy: 0.445 local terms energy: -151.376727 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -566.011388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.011388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.299819 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.129 local terms energy: -142.674924 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -559.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719488 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.002 local terms energy: -144.405887 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -542.218806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.299971 (E_RNA) where: Base-Base interactions energy: -403.899 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.026 local terms energy: -138.375418 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -468.897009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.897009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.323553 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -119.164 Base-Backbone interact. energy: 1.111 local terms energy: -121.168263 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -545.644521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.644521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.168403 (E_RNA) where: Base-Base interactions energy: -405.335 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.004 local terms energy: -140.829805 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.326 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: 1, replica: 1 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -606.206329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.206329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.441168 (E_RNA) where: Base-Base interactions energy: -445.330 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.005 local terms energy: -161.105776 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -50.275 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -601.057701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283010 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.001 local terms energy: -167.889674 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.994 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -600.028792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.266356 (E_RNA) where: Base-Base interactions energy: -431.640 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.122 local terms energy: -168.504113 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -48.799 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -576.256167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697935 (E_RNA) where: Base-Base interactions energy: -432.839 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.001 local terms energy: -143.857658 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -47.780 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: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -567.715413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809671 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.001 local terms energy: -142.648227 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -45.909 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: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -567.185192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.185192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.487843 (E_RNA) where: Base-Base interactions energy: -432.149 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.009 local terms energy: -135.330352 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -47.140 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: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -561.133718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.133718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713408 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -154.994 Base-Backbone interact. energy: -0.029 local terms energy: -156.496300 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -50.836 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: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -551.379382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.379382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542017 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.002 local terms energy: -139.197870 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -552.451610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.772406 (E_RNA) where: Base-Base interactions energy: -412.895 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.283 local terms energy: -139.594954 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -463.189426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.189426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.562651 (E_RNA) where: Base-Base interactions energy: -334.303 where: short stacking energy: -120.868 Base-Backbone interact. energy: 1.060 local terms energy: -136.319673 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 6.373 (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: 1 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -601.114567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.114567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.314857 (E_RNA) where: Base-Base interactions energy: -439.106 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.001 local terms energy: -162.207521 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -598.022835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.022835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.296515 (E_RNA) where: Base-Base interactions energy: -436.193 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.001 local terms energy: -162.103064 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -51.601 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: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -591.279175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481265 (E_RNA) where: Base-Base interactions energy: -429.293 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.374 local terms energy: -161.814740 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -573.762921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.762921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.200697 (E_RNA) where: Base-Base interactions energy: -432.110 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.003 local terms energy: -142.087639 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -570.159406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.822969 (E_RNA) where: Base-Base interactions energy: -416.805 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.001 local terms energy: -154.017061 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -48.213 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -556.731354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.731354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748412 (E_RNA) where: Base-Base interactions energy: -410.223 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.006 local terms energy: -147.519103 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -568.165742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.489234 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.003 local terms energy: -147.905002 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.251 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: 487 Temperature: 1.250000 Total energy: -568.579898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.579898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.919853 (E_RNA) where: Base-Base interactions energy: -418.101 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.416 local terms energy: -150.402917 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -544.578493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.578493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.183650 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -155.917 Base-Backbone interact. energy: -0.280 local terms energy: -141.892461 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -46.757 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: 487 Temperature: 1.350000 Total energy: -442.733588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.733588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.062212 (E_RNA) where: Base-Base interactions energy: -339.110 where: short stacking energy: -125.197 Base-Backbone interact. energy: -1.720 local terms energy: -104.232130 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -599.065852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.246867 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.002 local terms energy: -170.429330 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.401 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -592.863721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.863721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.939719 (E_RNA) where: Base-Base interactions energy: -435.461 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.124 local terms energy: -157.355015 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -47.539 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: 488 Temperature: 1.000000 Total energy: -601.319780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.319780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581110 (E_RNA) where: Base-Base interactions energy: -437.483 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.001 local terms energy: -164.097546 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -51.131 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: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -582.671675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067278 (E_RNA) where: Base-Base interactions energy: -431.491 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.707 local terms energy: -150.869246 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -569.183330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.302881 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -151.957 Base-Backbone interact. energy: -0.042 local terms energy: -148.909875 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -571.503987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.214951 (E_RNA) where: Base-Base interactions energy: -419.071 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.046 local terms energy: -153.098333 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -568.552812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.552812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.905717 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.011 local terms energy: -149.374986 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -552.672606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.672606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.860343 (E_RNA) where: Base-Base interactions energy: -414.622 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.004 local terms energy: -138.235043 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -550.099260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519497 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -151.042 Base-Backbone interact. energy: -0.039 local terms energy: -148.072125 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -48.287 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: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -464.352884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.352884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.838323 (E_RNA) where: Base-Base interactions energy: -354.295 where: short stacking energy: -137.215 Base-Backbone interact. energy: 0.217 local terms energy: -111.760414 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -595.581008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745048 (E_RNA) where: Base-Base interactions energy: -432.978 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.003 local terms energy: -162.764035 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.352 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: 489 Temperature: 0.950000 Total energy: -596.726672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.726672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.043818 (E_RNA) where: Base-Base interactions energy: -435.604 where: short stacking energy: -168.442 Base-Backbone interact. energy: -0.001 local terms energy: -161.439253 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.977 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: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -589.253555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.253555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.330091 (E_RNA) where: Base-Base interactions energy: -430.256 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.004 local terms energy: -159.070087 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -564.942303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.214908 (E_RNA) where: Base-Base interactions energy: -418.294 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.002 local terms energy: -146.919624 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -582.183727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.682821 (E_RNA) where: Base-Base interactions energy: -419.038 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.422 local terms energy: -163.223199 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -572.361908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.468230 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.165 local terms energy: -145.203593 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -563.376788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.376788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782428 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.471 local terms energy: -146.113559 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -559.551337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.934615 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.001 local terms energy: -148.055803 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -550.519032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.519032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827782 (E_RNA) where: Base-Base interactions energy: -412.498 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.032 local terms energy: -138.297957 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.327 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: 489 Temperature: 1.350000 Total energy: -471.345799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.345799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.027748 (E_RNA) where: Base-Base interactions energy: -351.636 where: short stacking energy: -125.831 Base-Backbone interact. energy: 5.827 local terms energy: -131.397708 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -605.168962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.168962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.280586 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.164 local terms energy: -169.012762 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -51.580 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: 1 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -592.846089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.846089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.921535 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.001 local terms energy: -157.794928 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.742 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: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -579.992754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.992754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.201270 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.611 local terms energy: -146.286391 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -48.642 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: 490 Temperature: 1.050000 Total energy: -587.205452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609403 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.044 local terms energy: -158.508250 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -569.714406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.714406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822774 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.002 local terms energy: -144.773999 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -46.319 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: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -571.917305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.917305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365692 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.377 local terms energy: -143.764601 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -568.128289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.128289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.365786 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -165.943 Base-Backbone interact. energy: -0.008 local terms energy: -145.694666 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.361 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: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -551.821613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.402934 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.002 local terms energy: -138.438780 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -545.573165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.573165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.897759 (E_RNA) where: Base-Base interactions energy: -414.956 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.003 local terms energy: -130.938532 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -456.526510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.526510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.503796 (E_RNA) where: Base-Base interactions energy: -340.253 where: short stacking energy: -117.628 Base-Backbone interact. energy: 0.062 local terms energy: -119.301324 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -601.660682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.660682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.025652 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -163.530 Base-Backbone interact. energy: 0.572 local terms energy: -170.300204 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -594.032025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.032025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.288003 (E_RNA) where: Base-Base interactions energy: -437.152 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.002 local terms energy: -157.134008 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.236 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: 4 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -581.242377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.242377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519132 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.004 local terms energy: -148.059479 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -601.700425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.700425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844057 (E_RNA) where: Base-Base interactions energy: -443.976 where: short stacking energy: -173.612 Base-Backbone interact. energy: -0.042 local terms energy: -157.826499 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -48.719 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: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -564.020313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.302965 (E_RNA) where: Base-Base interactions energy: -420.249 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.000 local terms energy: -144.184361 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.283 (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: 6 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -575.496203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.496203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765440 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.001 local terms energy: -150.998625 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -574.210027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.210027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.334378 (E_RNA) where: Base-Base interactions energy: -432.506 where: short stacking energy: -167.377 Base-Backbone interact. energy: -0.127 local terms energy: -141.780214 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -559.203525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.203525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562426 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.001 local terms energy: -152.331835 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.635 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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -567.822221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.822221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.323642 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.239 local terms energy: -151.290509 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.410 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: 10, replica: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -467.757353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.757353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.681476 (E_RNA) where: Base-Base interactions energy: -352.620 where: short stacking energy: -131.755 Base-Backbone interact. energy: 2.314 local terms energy: -121.440441 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -597.209541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.209541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.404733 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.001 local terms energy: -159.299697 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -49.037 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: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -599.049886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327583 (E_RNA) where: Base-Base interactions energy: -439.092 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.003 local terms energy: -160.232307 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -49.337 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: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -602.778992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.778992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.826922 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -175.820 Base-Backbone interact. energy: -0.000 local terms energy: -159.877597 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -579.795835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.795835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301590 (E_RNA) where: Base-Base interactions energy: -421.543 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.281 local terms energy: -158.477416 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -46.840 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: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -572.250101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.458084 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.002 local terms energy: -148.700450 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.777 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -572.136533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.136533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.443246 (E_RNA) where: Base-Base interactions energy: -419.031 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.001 local terms energy: -153.411220 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.385 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: 492 Temperature: 1.200000 Total energy: -567.703238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.703238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.986422 (E_RNA) where: Base-Base interactions energy: -419.829 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.292 local terms energy: -147.866213 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -51.426 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: 7 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -550.596631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.596631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.118421 (E_RNA) where: Base-Base interactions energy: -404.026 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.001 local terms energy: -150.321314 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -542.489799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.985933 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.005 local terms energy: -131.441497 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -454.640322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.640322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.595488 (E_RNA) where: Base-Base interactions energy: -335.495 where: short stacking energy: -118.291 Base-Backbone interact. energy: 2.037 local terms energy: -124.137572 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -600.098205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.098205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.156770 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -176.338 Base-Backbone interact. energy: -0.001 local terms energy: -152.270030 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.935 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: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -603.467109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.500777 (E_RNA) where: Base-Base interactions energy: -439.480 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.002 local terms energy: -164.018801 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -604.301383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.536275 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.001 local terms energy: -164.322719 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -584.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.953074 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.001 local terms energy: -158.555372 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.613 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: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -575.448077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.448077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.838482 (E_RNA) where: Base-Base interactions energy: -424.243 where: short stacking energy: -160.689 Base-Backbone interact. energy: -0.001 local terms energy: -151.594553 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -46.544 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -572.293078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.293078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386125 (E_RNA) where: Base-Base interactions energy: -425.845 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.001 local terms energy: -146.539953 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.875 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: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -585.940174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.940174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026470 (E_RNA) where: Base-Base interactions energy: -432.380 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.001 local terms energy: -153.645430 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -51.978 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -551.995268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.995268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237434 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.007 local terms energy: -144.281618 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -552.383975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.383975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.962244 (E_RNA) where: Base-Base interactions energy: -401.599 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.139 local terms energy: -151.223988 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -458.344672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.344672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.110548 (E_RNA) where: Base-Base interactions energy: -348.223 where: short stacking energy: -124.450 Base-Backbone interact. energy: -0.301 local terms energy: -114.428852 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -596.165471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.165471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.369945 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.008 local terms energy: -160.727049 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -602.464004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.624657 (E_RNA) where: Base-Base interactions energy: -445.564 where: short stacking energy: -177.201 Base-Backbone interact. energy: -0.000 local terms energy: -157.060502 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -51.544 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: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -582.954547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.954547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.054054 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.197 local terms energy: -157.587162 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -588.826401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.826401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151779 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.007 local terms energy: -159.791430 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -48.646 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: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -588.979975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683140 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.253 local terms energy: -166.313592 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -50.681 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: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -567.882911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166777 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.002 local terms energy: -148.646025 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -580.698508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952921 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -162.153 Base-Backbone interact. energy: -0.003 local terms energy: -158.144738 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -544.180654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.927185 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.014 local terms energy: -143.853949 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -551.082727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.082727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.473112 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.016 local terms energy: -142.871371 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -49.310 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: 494 Temperature: 1.350000 Total energy: -476.439773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.439773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.520841 (E_RNA) where: Base-Base interactions energy: -362.720 where: short stacking energy: -130.281 Base-Backbone interact. energy: 0.639 local terms energy: -115.440025 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -597.633916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.633916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.053128 (E_RNA) where: Base-Base interactions energy: -435.227 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.001 local terms energy: -164.158114 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -52.790 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -595.467821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650047 (E_RNA) where: Base-Base interactions energy: -429.336 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.001 local terms energy: -166.313098 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -50.010 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: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -589.252565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.252565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.500877 (E_RNA) where: Base-Base interactions energy: -432.844 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.001 local terms energy: -156.655199 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.057 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: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -585.995634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.995634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.313698 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.588 local terms energy: -165.204231 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -51.221 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: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -580.144889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.309093 (E_RNA) where: Base-Base interactions energy: -427.681 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.001 local terms energy: -152.626900 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -52.145 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: 495 Temperature: 1.150000 Total energy: -577.266159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817646 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.005 local terms energy: -148.462933 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -570.811880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.811880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003839 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.045 local terms energy: -144.173095 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -558.681590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.681590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.037696 (E_RNA) where: Base-Base interactions energy: -416.126 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.001 local terms energy: -142.910971 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -550.134236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.134236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505637 (E_RNA) where: Base-Base interactions energy: -407.836 where: short stacking energy: -155.686 Base-Backbone interact. energy: 0.936 local terms energy: -143.605640 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -477.638173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.023297 (E_RNA) where: Base-Base interactions energy: -358.965 where: short stacking energy: -123.762 Base-Backbone interact. energy: -0.542 local terms energy: -119.515684 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -595.382008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673057 (E_RNA) where: Base-Base interactions energy: -441.633 where: short stacking energy: -169.825 Base-Backbone interact. energy: -0.001 local terms energy: -154.670258 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -595.989477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.989477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075846 (E_RNA) where: Base-Base interactions energy: -437.083 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.000 local terms energy: -158.992049 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -48.698 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: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -588.866345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.866345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.204792 (E_RNA) where: Base-Base interactions energy: -428.774 where: short stacking energy: -167.063 Base-Backbone interact. energy: -0.007 local terms energy: -160.424616 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.556 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: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -575.132658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429683 (E_RNA) where: Base-Base interactions energy: -418.603 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.290 local terms energy: -156.536693 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -575.437556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.437556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.046170 (E_RNA) where: Base-Base interactions energy: -412.725 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.020 local terms energy: -165.020654 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -567.663390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.663390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.910005 (E_RNA) where: Base-Base interactions energy: -418.278 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.004 local terms energy: -149.627740 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -48.064 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: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -572.510426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.510426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725760 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.000 local terms energy: -152.798768 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -557.155012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.155012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.836215 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.002 local terms energy: -148.736878 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -552.595149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.595149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099616 (E_RNA) where: Base-Base interactions energy: -404.037 where: short stacking energy: -157.280 Base-Backbone interact. energy: -0.020 local terms energy: -149.042143 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -476.188294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.188294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.306154 (E_RNA) where: Base-Base interactions energy: -361.828 where: short stacking energy: -135.326 Base-Backbone interact. energy: -0.437 local terms energy: -116.040596 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -602.346708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.346708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.604038 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.002 local terms energy: -161.616799 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -610.493886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.493886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.628079 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -172.915151 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -53.031 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: 497 Temperature: 1.000000 Total energy: -587.611115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.611115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.024063 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.001 local terms energy: -157.903717 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -587.833906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.833906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062504 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.131 local terms energy: -159.432208 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -578.542267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898357 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.000 local terms energy: -160.243464 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -575.061885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.061885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481339 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -166.775 Base-Backbone interact. energy: 0.010 local terms energy: -142.509638 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -50.333 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -554.792393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.792393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.976511 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.631 local terms energy: -151.143390 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -567.024089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.208071 (E_RNA) where: Base-Base interactions energy: -420.949 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.007 local terms energy: -146.252906 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.171 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: 497 Temperature: 1.300000 Total energy: -546.538712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.538712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.511873 (E_RNA) where: Base-Base interactions energy: -413.516 where: short stacking energy: -160.477 Base-Backbone interact. energy: 0.577 local terms energy: -134.615527 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -472.518774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.518774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.038083 (E_RNA) where: Base-Base interactions energy: -344.655 where: short stacking energy: -122.703 Base-Backbone interact. energy: -0.197 local terms energy: -129.185775 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -601.734189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.734189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.122429 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.001 local terms energy: -165.581002 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -599.200308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.200308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.742536 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.041 local terms energy: -163.178579 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -587.769636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.769636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.133970 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -170.906 Base-Backbone interact. energy: 0.201 local terms energy: -149.246771 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -583.739287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062895 (E_RNA) where: Base-Base interactions energy: -429.726 where: short stacking energy: -164.182 Base-Backbone interact. energy: -0.001 local terms energy: -154.335851 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -48.138 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: 498 Temperature: 1.100000 Total energy: -580.206405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.206405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.544677 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.004 local terms energy: -158.063659 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -50.605 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: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -572.777658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.777658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189194 (E_RNA) where: Base-Base interactions energy: -424.178 where: short stacking energy: -163.492 Base-Backbone interact. energy: -0.002 local terms energy: -150.255912 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -553.638430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806592 (E_RNA) where: Base-Base interactions energy: -417.841 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -136.273384 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -566.445897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990376 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.001 local terms energy: -153.234681 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -52.893 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: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -546.671605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.671605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.330554 (E_RNA) where: Base-Base interactions energy: -402.412 where: short stacking energy: -150.830 Base-Backbone interact. energy: -0.062 local terms energy: -144.856574 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.091 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: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -485.912744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.912744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.421137 (E_RNA) where: Base-Base interactions energy: -363.767 where: short stacking energy: -136.795 Base-Backbone interact. energy: 5.326 local terms energy: -128.979856 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -598.455791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.684752 (E_RNA) where: Base-Base interactions energy: -436.927 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.013 local terms energy: -161.916365 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.229 (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: 499 Temperature: 0.950000 Total energy: -592.441816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791746 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.002 local terms energy: -151.116667 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -48.440 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -596.940640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.940640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.476367 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -169.540 Base-Backbone interact. energy: -0.000 local terms energy: -157.727376 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -575.045324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.045324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331054 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.004 local terms energy: -151.009091 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -577.364735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.364735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631137 (E_RNA) where: Base-Base interactions energy: -413.989 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.001 local terms energy: -163.641644 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -48.170 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: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -569.821045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.821045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.294167 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.296 local terms energy: -141.524453 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -560.601597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948744 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.002 local terms energy: -149.981182 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.587 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: 499 Temperature: 1.250000 Total energy: -552.362933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.362933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.861094 (E_RNA) where: Base-Base interactions energy: -406.636 where: short stacking energy: -152.263 Base-Backbone interact. energy: 1.692 local terms energy: -147.917588 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -558.303645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.873136 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.000 local terms energy: -150.285386 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -46.251 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: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -474.576364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.576364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.918867 (E_RNA) where: Base-Base interactions energy: -359.848 where: short stacking energy: -134.322 Base-Backbone interact. energy: -0.523 local terms energy: -115.548139 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -600.007804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.007804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.476741 (E_RNA) where: Base-Base interactions energy: -435.556 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.591 local terms energy: -164.329592 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -608.358878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.358878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450948 (E_RNA) where: Base-Base interactions energy: -442.147 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.165 local terms energy: -166.138432 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -51.436 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: 8 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -593.186120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543039 (E_RNA) where: Base-Base interactions energy: -422.784 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.001 local terms energy: -170.758315 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -584.240144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.240144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.431129 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -172.208 Base-Backbone interact. energy: -0.002 local terms energy: -151.261429 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -578.642109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697680 (E_RNA) where: Base-Base interactions energy: -426.785 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.002 local terms energy: -153.507725 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -563.625501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.625501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.108318 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.042 local terms energy: -144.396037 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -570.521869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.017015 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -166.809 Base-Backbone interact. energy: -0.008 local terms energy: -144.742028 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -552.653125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.653125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885515 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.166 local terms energy: -140.819546 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -458.002742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.002742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.635826 (E_RNA) where: Base-Base interactions energy: -347.844 where: short stacking energy: -131.102 Base-Backbone interact. energy: 4.919 local terms energy: -122.710560 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 7.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -547.687582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.927021 (E_RNA) where: Base-Base interactions energy: -405.328 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.165 local terms energy: -142.433395 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -47.583 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: 1, replica: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -607.437010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.437010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.602131 (E_RNA) where: Base-Base interactions energy: -445.004 where: short stacking energy: -173.972 Base-Backbone interact. energy: -0.009 local terms energy: -162.588590 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -52.125 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: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -597.435206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.697752 (E_RNA) where: Base-Base interactions energy: -427.002 where: short stacking energy: -166.119 Base-Backbone interact. energy: -0.003 local terms energy: -172.621608 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -593.400383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.679057 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.290 local terms energy: -162.178814 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.828 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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -583.729399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.729399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.285217 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.703 local terms energy: -150.763508 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -577.749475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923270 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.005 local terms energy: -146.908527 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -574.456515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.456515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245226 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -166.400 Base-Backbone interact. energy: -0.041 local terms energy: -151.871560 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -48.148 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: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -561.213360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.745300 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.002 local terms energy: -133.707068 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -553.995220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.995220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.404193 (E_RNA) where: Base-Base interactions energy: -404.062 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.047 local terms energy: -150.650048 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -456.732023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.732023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.733457 (E_RNA) where: Base-Base interactions energy: -339.540 where: short stacking energy: -130.433 Base-Backbone interact. energy: 0.073 local terms energy: -119.266885 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -544.053402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.053402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.565167 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.087 local terms energy: -139.609340 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -44.992 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13893449 moves confirmed later: 14078008 all moves confirmed: 27971457 percent of confirmed moves: 3.496432 current total energy: -553.691218 recalc. total energy: -553.691218 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17007253 moves confirmed later: 17259261 all moves confirmed: 34266514 percent of confirmed moves: 4.283314 current total energy: -558.705109 recalc. total energy: -558.705109 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 13856502 moves confirmed later: 14055416 all moves confirmed: 27911918 percent of confirmed moves: 3.488990 current total energy: -547.719954 recalc. total energy: -547.719954 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14202137 moves confirmed later: 14408124 all moves confirmed: 28610261 percent of confirmed moves: 3.576283 current total energy: -543.808469 recalc. total energy: -543.808469 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15229938 moves confirmed later: 15462930 all moves confirmed: 30692868 percent of confirmed moves: 3.836609 current total energy: -505.270935 recalc. total energy: -505.270935 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15460239 moves confirmed later: 15699943 all moves confirmed: 31160182 percent of confirmed moves: 3.895023 current total energy: -542.198908 recalc. total energy: -542.198908 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13922013 moves confirmed later: 14117039 all moves confirmed: 28039052 percent of confirmed moves: 3.504882 current total energy: -516.617610 recalc. total energy: -516.617610 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15364245 moves confirmed later: 15600312 all moves confirmed: 30964557 percent of confirmed moves: 3.870570 current total energy: -471.113019 recalc. total energy: -471.113019 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15674934 moves confirmed later: 15915197 all moves confirmed: 31590131 percent of confirmed moves: 3.948766 current total energy: -470.998445 recalc. total energy: -470.998445 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14248027 moves confirmed later: 14446628 all moves confirmed: 28694655 percent of confirmed moves: 3.586832 current total energy: -390.996792 recalc. total energy: -390.996792 out arg RESULTS//1/H197-113098f3_01 Time of doing 8000000 iterations: 6423.901 seconds