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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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/H5-cd3249df/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H5-cd3249df/inputs/seq.fa: 2 curr_seq: _CAGGUGGAUCAUCUGAGGUCA_ curr_seq: _UGACCUCAGAUGAUCCACCUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAGGUGGAUCAUCUGAGGUCA chainId: B, chainSeq: UGACCUCAGAUGAUCCACCUG 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: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 651.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 651.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458281 (E_RNA) where: Base-Base interactions energy: -7.963 where: short stacking energy: -7.963 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -381.422723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.422723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.541893 (E_RNA) where: Base-Base interactions energy: -273.063 where: short stacking energy: -80.300 Base-Backbone interact. energy: -1.064 local terms energy: -112.414561 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 5.119 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -344.148083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.148083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.018097 (E_RNA) where: Base-Base interactions energy: -236.489 where: short stacking energy: -87.983 Base-Backbone interact. energy: -0.711 local terms energy: -121.724027 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 12.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -404.569318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.569318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.019623 (E_RNA) where: Base-Base interactions energy: -288.322 where: short stacking energy: -105.895 Base-Backbone interact. energy: 0.458 local terms energy: -124.155827 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -323.785914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.785914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.106035 (E_RNA) where: Base-Base interactions energy: -235.090 where: short stacking energy: -74.286 Base-Backbone interact. energy: -0.217 local terms energy: -95.867651 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -354.642909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.642909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.370373 (E_RNA) where: Base-Base interactions energy: -262.804 where: short stacking energy: -85.801 Base-Backbone interact. energy: -0.758 local terms energy: -101.143028 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -18.569 Dist. restrs. and SS energy: 6.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -345.138704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.138704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.312667 (E_RNA) where: Base-Base interactions energy: -247.687 where: short stacking energy: -81.554 Base-Backbone interact. energy: -0.903 local terms energy: -101.846395 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -320.870830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.870830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.083440 (E_RNA) where: Base-Base interactions energy: -225.908 where: short stacking energy: -86.172 Base-Backbone interact. energy: -0.108 local terms energy: -111.891397 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 14.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -377.752349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.752349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.694509 (E_RNA) where: Base-Base interactions energy: -285.449 where: short stacking energy: -103.830 Base-Backbone interact. energy: -0.466 local terms energy: -101.779655 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -236.153854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.153854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.820042 (E_RNA) where: Base-Base interactions energy: -170.948 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.894 local terms energy: -85.977954 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 21.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -264.201247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.201247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.858367 (E_RNA) where: Base-Base interactions energy: -204.805 where: short stacking energy: -68.663 Base-Backbone interact. energy: 3.819 local terms energy: -76.124804 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 9.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -391.957531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.957531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.032059 (E_RNA) where: Base-Base interactions energy: -283.617 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.408 local terms energy: -117.006545 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 9.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -471.395925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.395925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.973498 (E_RNA) where: Base-Base interactions energy: -352.041 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.112 local terms energy: -122.307131 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -392.801782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.801782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.390613 (E_RNA) where: Base-Base interactions energy: -278.423 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.850 local terms energy: -121.402453 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -391.910578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.910578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.799640 (E_RNA) where: Base-Base interactions energy: -290.524 where: short stacking energy: -100.958 Base-Backbone interact. energy: -0.411 local terms energy: -106.864517 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -380.873978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.873978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.976376 (E_RNA) where: Base-Base interactions energy: -271.910 where: short stacking energy: -86.766 Base-Backbone interact. energy: 0.386 local terms energy: -118.452113 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -24.265 Dist. restrs. and SS energy: 9.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -385.109369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.109369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.878602 (E_RNA) where: Base-Base interactions energy: -298.694 where: short stacking energy: -101.832 Base-Backbone interact. energy: -0.646 local terms energy: -92.538739 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -375.013870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.013870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.909072 (E_RNA) where: Base-Base interactions energy: -275.675 where: short stacking energy: -109.852 Base-Backbone interact. energy: 0.039 local terms energy: -116.559520 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 16.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -408.295870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.295870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.611676 (E_RNA) where: Base-Base interactions energy: -291.886 where: short stacking energy: -115.155 Base-Backbone interact. energy: -0.066 local terms energy: -127.660143 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -330.339412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.339412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.108079 (E_RNA) where: Base-Base interactions energy: -242.363 where: short stacking energy: -111.745 Base-Backbone interact. energy: -0.995 local terms energy: -105.749555 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 18.769 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -354.353941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.353941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.789213 (E_RNA) where: Base-Base interactions energy: -265.723 where: short stacking energy: -87.128 Base-Backbone interact. energy: -1.156 local terms energy: -97.456576 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -477.184683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.184683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.041295 (E_RNA) where: Base-Base interactions energy: -359.588 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.153 local terms energy: -125.768027 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 6.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -434.470482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.470482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.308181 (E_RNA) where: Base-Base interactions energy: -317.151 where: short stacking energy: -95.989 Base-Backbone interact. energy: 0.187 local terms energy: -119.344779 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -422.253098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.253098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.902775 (E_RNA) where: Base-Base interactions energy: -316.070 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.273 local terms energy: -112.559680 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -20.063 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -406.931253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.931253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.801287 (E_RNA) where: Base-Base interactions energy: -312.578 where: short stacking energy: -103.108 Base-Backbone interact. energy: -0.765 local terms energy: -96.507529 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -404.589694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.589694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.045059 (E_RNA) where: Base-Base interactions energy: -289.443 where: short stacking energy: -102.483 Base-Backbone interact. energy: -1.459 local terms energy: -120.142961 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 6.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -406.212802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.212802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.715358 (E_RNA) where: Base-Base interactions energy: -310.185 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.254 local terms energy: -97.639104 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -428.376360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.376360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.656103 (E_RNA) where: Base-Base interactions energy: -313.479 where: short stacking energy: -121.345 Base-Backbone interact. energy: -0.396 local terms energy: -120.780559 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -361.416455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.416455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.359339 (E_RNA) where: Base-Base interactions energy: -260.968 where: short stacking energy: -99.534 Base-Backbone interact. energy: -2.035 local terms energy: -116.356267 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 17.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -415.486118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.486118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.663443 (E_RNA) where: Base-Base interactions energy: -304.335 where: short stacking energy: -97.478 Base-Backbone interact. energy: -0.656 local terms energy: -113.673056 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -390.824223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.824223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.560406 (E_RNA) where: Base-Base interactions energy: -297.766 where: short stacking energy: -103.158 Base-Backbone interact. energy: -0.253 local terms energy: -98.541924 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 5.736 (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: 5 Temperature: 0.900000 Total energy: -491.713550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.713550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.883908 (E_RNA) where: Base-Base interactions energy: -360.684 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.076 local terms energy: -135.379343 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -446.313069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.313069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.850085 (E_RNA) where: Base-Base interactions energy: -328.951 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.402 local terms energy: -118.497486 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -22.907 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -429.893524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.893524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.889458 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -101.901 Base-Backbone interact. energy: -0.597 local terms energy: -113.848853 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -420.256843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.256843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.416055 (E_RNA) where: Base-Base interactions energy: -313.483 where: short stacking energy: -101.857 Base-Backbone interact. energy: -0.895 local terms energy: -110.038154 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -376.885988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.885988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.843567 (E_RNA) where: Base-Base interactions energy: -280.062 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.486 local terms energy: -103.295472 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -441.908090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.908090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.635657 (E_RNA) where: Base-Base interactions energy: -315.508 where: short stacking energy: -117.438 Base-Backbone interact. energy: -0.975 local terms energy: -130.152513 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -446.394250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.394250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.191852 (E_RNA) where: Base-Base interactions energy: -335.621 where: short stacking energy: -120.919 Base-Backbone interact. energy: -0.496 local terms energy: -116.075398 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -31.925 Dist. restrs. and SS energy: 5.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -416.896492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.896492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.643684 (E_RNA) where: Base-Base interactions energy: -308.403 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.137 local terms energy: -117.104291 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -381.389740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.389740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377375 (E_RNA) where: Base-Base interactions energy: -279.295 where: short stacking energy: -107.184 Base-Backbone interact. energy: -1.168 local terms energy: -116.914356 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 15.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -372.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.235385 (E_RNA) where: Base-Base interactions energy: -290.809 where: short stacking energy: -104.564 Base-Backbone interact. energy: -0.459 local terms energy: -87.967716 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -26.862 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: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -477.595323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698499 (E_RNA) where: Base-Base interactions energy: -349.649 where: short stacking energy: -122.422 Base-Backbone interact. energy: 1.495 local terms energy: -134.544326 where: bonds (distance) C4'-P energy: -31.028 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -448.447328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.447328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.859495 (E_RNA) where: Base-Base interactions energy: -338.586 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.364 local terms energy: -115.262290 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -446.106355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.106355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.891584 (E_RNA) where: Base-Base interactions energy: -327.644 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.480 local terms energy: -127.347053 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -437.652256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.652256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.512160 (E_RNA) where: Base-Base interactions energy: -325.706 where: short stacking energy: -111.087 Base-Backbone interact. energy: 0.391 local terms energy: -115.227003 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -473.826165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.826165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.651958 (E_RNA) where: Base-Base interactions energy: -350.744 where: short stacking energy: -135.891 Base-Backbone interact. energy: -0.039 local terms energy: -133.868620 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 10.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -385.010039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.010039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.762806 (E_RNA) where: Base-Base interactions energy: -285.443 where: short stacking energy: -100.275 Base-Backbone interact. energy: -0.515 local terms energy: -106.804291 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -421.734883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.734883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.339694 (E_RNA) where: Base-Base interactions energy: -309.785 where: short stacking energy: -110.072 Base-Backbone interact. energy: -0.350 local terms energy: -116.204029 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -28.712 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: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -416.847613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.847613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.201653 (E_RNA) where: Base-Base interactions energy: -308.338 where: short stacking energy: -115.233 Base-Backbone interact. energy: -0.449 local terms energy: -121.414525 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 13.354 (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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -375.794039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.569088 (E_RNA) where: Base-Base interactions energy: -267.930 where: short stacking energy: -94.739 Base-Backbone interact. energy: -0.258 local terms energy: -120.381266 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -28.292 Dist. restrs. and SS energy: 12.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -374.180629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.180629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.575105 (E_RNA) where: Base-Base interactions energy: -277.543 where: short stacking energy: -103.467 Base-Backbone interact. energy: -0.246 local terms energy: -108.786476 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 12.394 (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: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -490.493294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.493294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.529148 (E_RNA) where: Base-Base interactions energy: -351.878 where: short stacking energy: -128.078 Base-Backbone interact. energy: 0.611 local terms energy: -142.262043 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -446.046941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.046941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.729082 (E_RNA) where: Base-Base interactions energy: -325.245 where: short stacking energy: -109.350 Base-Backbone interact. energy: -0.737 local terms energy: -125.633932 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -442.367900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.367900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.455702 (E_RNA) where: Base-Base interactions energy: -322.932 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.841 local terms energy: -127.682691 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 9.088 (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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -486.439547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.167489 (E_RNA) where: Base-Base interactions energy: -356.699 where: short stacking energy: -130.407 Base-Backbone interact. energy: -1.020 local terms energy: -138.448263 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 9.728 (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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -423.992514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.992514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.866094 (E_RNA) where: Base-Base interactions energy: -317.087 where: short stacking energy: -111.682 Base-Backbone interact. energy: -1.040 local terms energy: -109.739283 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -466.317125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.317125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.132224 (E_RNA) where: Base-Base interactions energy: -350.325 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.908 local terms energy: -119.899570 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -384.350590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.063684 (E_RNA) where: Base-Base interactions energy: -285.879 where: short stacking energy: -103.084 Base-Backbone interact. energy: -0.817 local terms energy: -102.367587 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -20.638 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: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -410.987804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.987804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.993909 (E_RNA) where: Base-Base interactions energy: -312.989 where: short stacking energy: -107.405 Base-Backbone interact. energy: -0.043 local terms energy: -105.961869 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -423.419336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.419336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.626865 (E_RNA) where: Base-Base interactions energy: -316.975 where: short stacking energy: -127.883 Base-Backbone interact. energy: -0.118 local terms energy: -119.542100 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 13.208 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -374.724570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.724570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.215710 (E_RNA) where: Base-Base interactions energy: -285.108 where: short stacking energy: -101.320 Base-Backbone interact. energy: 1.846 local terms energy: -99.954196 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -483.737780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.737780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.114239 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -124.190 Base-Backbone interact. energy: -0.053 local terms energy: -139.481102 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -460.249234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.249234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.071185 (E_RNA) where: Base-Base interactions energy: -330.443 where: short stacking energy: -109.194 Base-Backbone interact. energy: -0.809 local terms energy: -133.819180 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -488.950433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047025 (E_RNA) where: Base-Base interactions energy: -352.765 where: short stacking energy: -140.883 Base-Backbone interact. energy: -1.143 local terms energy: -142.138705 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 7.097 (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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.360469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.360469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.077073 (E_RNA) where: Base-Base interactions energy: -321.380 where: short stacking energy: -119.192 Base-Backbone interact. energy: -1.252 local terms energy: -119.444752 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -27.729 Dist. restrs. and SS energy: 9.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -460.397855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.397855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.295433 (E_RNA) where: Base-Base interactions energy: -346.345 where: short stacking energy: -122.845 Base-Backbone interact. energy: -0.198 local terms energy: -117.752784 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -30.114 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: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -433.413564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.413564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.049301 (E_RNA) where: Base-Base interactions energy: -312.579 where: short stacking energy: -117.571 Base-Backbone interact. energy: -0.889 local terms energy: -125.580597 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 5.636 (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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -437.796524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.796524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.136752 (E_RNA) where: Base-Base interactions energy: -318.320 where: short stacking energy: -115.376 Base-Backbone interact. energy: -0.950 local terms energy: -126.916692 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -389.343213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.343213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.202803 (E_RNA) where: Base-Base interactions energy: -304.595 where: short stacking energy: -102.289 Base-Backbone interact. energy: -0.446 local terms energy: -89.393142 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -427.920595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.920595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.312458 (E_RNA) where: Base-Base interactions energy: -315.326 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.090 local terms energy: -124.088695 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 11.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -384.022069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.022069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.489948 (E_RNA) where: Base-Base interactions energy: -281.662 where: short stacking energy: -110.426 Base-Backbone interact. energy: -0.781 local terms energy: -113.047217 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 11.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -487.162159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.162159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.619331 (E_RNA) where: Base-Base interactions energy: -356.387 where: short stacking energy: -124.612 Base-Backbone interact. energy: -0.219 local terms energy: -131.012543 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -507.323247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.323247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948370 (E_RNA) where: Base-Base interactions energy: -367.265 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.428 local terms energy: -143.515758 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -456.225434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.225434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.063481 (E_RNA) where: Base-Base interactions energy: -340.690 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.358 local terms energy: -119.072071 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 3.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -484.305316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.305316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.657594 (E_RNA) where: Base-Base interactions energy: -351.582 where: short stacking energy: -135.805 Base-Backbone interact. energy: -0.478 local terms energy: -144.598173 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 12.352 (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: 9 Temperature: 1.100000 Total energy: -443.633209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.633209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.002296 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -119.958 Base-Backbone interact. energy: -0.373 local terms energy: -125.981240 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 10.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -464.922578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.922578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.005691 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -128.353 Base-Backbone interact. energy: 1.232 local terms energy: -129.948736 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -421.637885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.637885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.560791 (E_RNA) where: Base-Base interactions energy: -307.302 where: short stacking energy: -116.743 Base-Backbone interact. energy: -0.141 local terms energy: -118.134524 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -432.435058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.435058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.447390 (E_RNA) where: Base-Base interactions energy: -310.522 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.350 local terms energy: -125.575500 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -33.423 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -378.034134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.034134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.647795 (E_RNA) where: Base-Base interactions energy: -295.400 where: short stacking energy: -105.055 Base-Backbone interact. energy: -1.214 local terms energy: -91.928161 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -1.389 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -355.021035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.021035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.886810 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -95.463 Base-Backbone interact. energy: -0.599 local terms energy: -108.993437 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 10.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -513.596063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.596063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.811049 (E_RNA) where: Base-Base interactions energy: -376.247 where: short stacking energy: -138.420 Base-Backbone interact. energy: -0.013 local terms energy: -141.551054 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 4.215 (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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -485.339702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.339702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.714474 (E_RNA) where: Base-Base interactions energy: -350.544 where: short stacking energy: -118.186 Base-Backbone interact. energy: -0.199 local terms energy: -135.970932 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -506.142689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.142689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.984967 (E_RNA) where: Base-Base interactions energy: -384.810 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.448 local terms energy: -124.726973 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -444.996516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.996516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.801022 (E_RNA) where: Base-Base interactions energy: -320.614 where: short stacking energy: -107.183 Base-Backbone interact. energy: -0.358 local terms energy: -130.238427 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -475.298070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.298070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537264 (E_RNA) where: Base-Base interactions energy: -353.153 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.055 local terms energy: -126.329192 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -31.543 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: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -427.868678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.868678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.540538 (E_RNA) where: Base-Base interactions energy: -321.192 where: short stacking energy: -122.896 Base-Backbone interact. energy: 0.111 local terms energy: -116.459675 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -431.370216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.370216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.016597 (E_RNA) where: Base-Base interactions energy: -322.089 where: short stacking energy: -123.141 Base-Backbone interact. energy: -0.223 local terms energy: -116.704278 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 7.646 (S_DIST_RNA) chem. 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: -443.188791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.188791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.070128 (E_RNA) where: Base-Base interactions energy: -328.966 where: short stacking energy: -124.653 Base-Backbone interact. energy: -0.260 local terms energy: -117.844047 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -395.647067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.647067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.936813 (E_RNA) where: Base-Base interactions energy: -273.855 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.190 local terms energy: -128.892042 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -363.254960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.254960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.632390 (E_RNA) where: Base-Base interactions energy: -278.417 where: short stacking energy: -98.520 Base-Backbone interact. energy: -0.298 local terms energy: -99.551796 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -5.299 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -509.461391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.461391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.716596 (E_RNA) where: Base-Base interactions energy: -372.804 where: short stacking energy: -135.102 Base-Backbone interact. energy: -0.055 local terms energy: -139.857731 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -499.251478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.251478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.162134 (E_RNA) where: Base-Base interactions energy: -360.084 where: short stacking energy: -140.912 Base-Backbone interact. energy: -1.418 local terms energy: -142.659595 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -32.980 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -466.053076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.053076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.218862 (E_RNA) where: Base-Base interactions energy: -341.470 where: short stacking energy: -124.903 Base-Backbone interact. energy: -0.423 local terms energy: -126.325963 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -31.282 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -502.900681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.900681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.811390 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.752 local terms energy: -136.726018 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -437.851923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.851923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.770137 (E_RNA) where: Base-Base interactions energy: -329.076 where: short stacking energy: -110.076 Base-Backbone interact. energy: -0.495 local terms energy: -111.199193 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -24.451 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: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -453.523152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.539362 (E_RNA) where: Base-Base interactions energy: -341.296 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.574 local terms energy: -119.668924 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -32.474 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -401.709487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.709487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.136565 (E_RNA) where: Base-Base interactions energy: -291.231 where: short stacking energy: -107.702 Base-Backbone interact. energy: -0.601 local terms energy: -125.304415 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 15.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -482.765699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.765699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.658384 (E_RNA) where: Base-Base interactions energy: -361.152 where: short stacking energy: -132.895 Base-Backbone interact. energy: -0.477 local terms energy: -122.029480 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -364.431269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.431269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.860433 (E_RNA) where: Base-Base interactions energy: -276.342 where: short stacking energy: -111.844 Base-Backbone interact. energy: -0.904 local terms energy: -105.614800 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 18.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -373.980965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.980965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.792279 (E_RNA) where: Base-Base interactions energy: -282.664 where: short stacking energy: -109.994 Base-Backbone interact. energy: -0.506 local terms energy: -107.622416 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -29.303 Dist. restrs. and SS energy: 16.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -511.906291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.769536 (E_RNA) where: Base-Base interactions energy: -382.528 where: short stacking energy: -149.713 Base-Backbone interact. energy: -1.416 local terms energy: -135.826123 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 7.863 (S_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: 12 Temperature: 0.950000 Total energy: -498.222504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.222504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187392 (E_RNA) where: Base-Base interactions energy: -359.577 where: short stacking energy: -129.910 Base-Backbone interact. energy: -0.784 local terms energy: -141.825843 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 3.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -516.904883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.904883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.858106 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -141.260 Base-Backbone interact. energy: -0.004 local terms energy: -149.150796 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -475.932210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.932210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.840471 (E_RNA) where: Base-Base interactions energy: -351.695 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.277 local terms energy: -130.868478 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -32.464 Dist. restrs. and SS energy: 6.908 (S_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: -469.816578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.816578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.510226 (E_RNA) where: Base-Base interactions energy: -356.161 where: short stacking energy: -130.055 Base-Backbone interact. energy: -0.086 local terms energy: -115.262758 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -435.005810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.005810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.723351 (E_RNA) where: Base-Base interactions energy: -324.735 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.476 local terms energy: -112.512594 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -539.323041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.323041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667385 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.022 local terms energy: -131.523235 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -417.745979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.745979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.230761 (E_RNA) where: Base-Base interactions energy: -302.195 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.298 local terms energy: -125.736906 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -28.890 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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -485.407785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.407785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.426487 (E_RNA) where: Base-Base interactions energy: -374.211 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.435 local terms energy: -113.353024 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -371.512503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.512503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.231385 (E_RNA) where: Base-Base interactions energy: -262.102 where: short stacking energy: -99.019 Base-Backbone interact. energy: -0.133 local terms energy: -125.996384 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 16.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -506.809488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.809488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.221267 (E_RNA) where: Base-Base interactions energy: -370.473 where: short stacking energy: -148.698 Base-Backbone interact. energy: -0.535 local terms energy: -145.213317 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 9.412 (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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -532.781034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.781034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.440972 (E_RNA) where: Base-Base interactions energy: -386.297 where: short stacking energy: -139.933 Base-Backbone interact. energy: 0.604 local terms energy: -147.747873 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.142 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: 3, replica: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -496.552693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.552693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.242039 (E_RNA) where: Base-Base interactions energy: -369.539 where: short stacking energy: -132.013 Base-Backbone interact. energy: 0.312 local terms energy: -132.014322 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -486.433128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.433128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.027107 (E_RNA) where: Base-Base interactions energy: -360.739 where: short stacking energy: -139.028 Base-Backbone interact. energy: 0.278 local terms energy: -134.566052 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 8.594 (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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -461.601352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.601352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.176697 (E_RNA) where: Base-Base interactions energy: -334.928 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.504 local terms energy: -128.744700 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -33.773 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -538.869843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.576727 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.095 local terms energy: -134.326629 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -40.982 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: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -433.243539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.243539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.034384 (E_RNA) where: Base-Base interactions energy: -326.095 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.097 local terms energy: -113.842856 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -30.737 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -510.984941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.984941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.820258 (E_RNA) where: Base-Base interactions energy: -393.987 where: short stacking energy: -140.399 Base-Backbone interact. energy: -0.326 local terms energy: -119.049157 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -11.040 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -392.513886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.513886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.634548 (E_RNA) where: Base-Base interactions energy: -299.473 where: short stacking energy: -109.551 Base-Backbone interact. energy: -1.594 local terms energy: -104.567701 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -28.479 Dist. restrs. and SS energy: 13.121 (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: 13 Temperature: 1.350000 Total energy: -395.135903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.135903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.251238 (E_RNA) where: Base-Base interactions energy: -286.424 where: short stacking energy: -102.191 Base-Backbone interact. energy: -0.373 local terms energy: -121.454716 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -505.628470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.628470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.195590 (E_RNA) where: Base-Base interactions energy: -371.289 where: short stacking energy: -144.846 Base-Backbone interact. energy: -1.652 local terms energy: -139.254961 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -536.081200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.081200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.594669 (E_RNA) where: Base-Base interactions energy: -382.786 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.628 local terms energy: -159.180774 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -526.216950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.219512 (E_RNA) where: Base-Base interactions energy: -392.368 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.173 local terms energy: -139.678007 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -497.092018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.092018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.893497 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -134.488 Base-Backbone interact. energy: -0.528 local terms energy: -130.935655 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -556.797861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.206792 (E_RNA) where: Base-Base interactions energy: -428.751 where: short stacking energy: -159.662 Base-Backbone interact. energy: -0.044 local terms energy: -128.411063 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -42.135 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: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -469.832013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.832013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712183 (E_RNA) where: Base-Base interactions energy: -354.566 where: short stacking energy: -127.557 Base-Backbone interact. energy: -0.390 local terms energy: -120.756302 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 5.880 (S_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: -520.140123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.140123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.069930 (E_RNA) where: Base-Base interactions energy: -389.622 where: short stacking energy: -140.112 Base-Backbone interact. energy: -0.102 local terms energy: -131.861131 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -435.442169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.442169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.344489 (E_RNA) where: Base-Base interactions energy: -335.250 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.009 local terms energy: -105.085763 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -30.205 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: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -387.242554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.242554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.973572 (E_RNA) where: Base-Base interactions energy: -282.196 where: short stacking energy: -108.585 Base-Backbone interact. energy: 0.094 local terms energy: -120.872330 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -30.827 Dist. restrs. and SS energy: 15.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -379.161051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.161051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.983278 (E_RNA) where: Base-Base interactions energy: -278.334 where: short stacking energy: -99.748 Base-Backbone interact. energy: -0.831 local terms energy: -114.818551 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 14.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -510.867061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.867061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.576938 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.832 local terms energy: -143.370634 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 9.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -529.104771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.104771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.774067 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.175 local terms energy: -134.567836 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -514.413106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.413106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312728 (E_RNA) where: Base-Base interactions energy: -388.259 where: short stacking energy: -145.241 Base-Backbone interact. energy: -0.322 local terms energy: -131.731627 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 5.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -570.227892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.227892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154004 (E_RNA) where: Base-Base interactions energy: -417.914 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -153.239325 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -47.029 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -470.802171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.802171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.254777 (E_RNA) where: Base-Base interactions energy: -347.412 where: short stacking energy: -126.832 Base-Backbone interact. energy: 0.002 local terms energy: -126.844512 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 3.453 (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: 15 Temperature: 1.150000 Total energy: -553.767620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.274390 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.247 local terms energy: -149.347800 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -479.716158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.716158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.960791 (E_RNA) where: Base-Base interactions energy: -353.647 where: short stacking energy: -129.071 Base-Backbone interact. energy: 0.031 local terms energy: -127.345019 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -437.230076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.230076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469423 (E_RNA) where: Base-Base interactions energy: -314.383 where: short stacking energy: -114.489 Base-Backbone interact. energy: 0.015 local terms energy: -127.101708 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -34.803 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -363.967888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.967888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.943512 (E_RNA) where: Base-Base interactions energy: -272.214 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.842 local terms energy: -103.888010 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -26.240 Dist. restrs. and SS energy: 12.976 (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: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -371.141943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.141943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.940541 (E_RNA) where: Base-Base interactions energy: -278.551 where: short stacking energy: -99.149 Base-Backbone interact. energy: -1.142 local terms energy: -105.246716 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -24.611 Dist. restrs. and SS energy: 13.799 (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: 9 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -536.278189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.278189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568721 (E_RNA) where: Base-Base interactions energy: -391.434 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.687 local terms energy: -149.448561 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -33.449 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -507.963809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.963809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.699945 (E_RNA) where: Base-Base interactions energy: -376.194 where: short stacking energy: -142.988 Base-Backbone interact. energy: 1.658 local terms energy: -141.163559 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 7.736 (S_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: 16 Temperature: 1.000000 Total energy: -580.849413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358453 (E_RNA) where: Base-Base interactions energy: -426.423 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.579 local terms energy: -154.355513 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -497.297626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.297626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.305533 (E_RNA) where: Base-Base interactions energy: -363.163 where: short stacking energy: -131.128 Base-Backbone interact. energy: -0.006 local terms energy: -137.136313 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -555.502784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.868073 (E_RNA) where: Base-Base interactions energy: -406.172 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.002 local terms energy: -149.693779 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -469.785813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.785813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.790442 (E_RNA) where: Base-Base interactions energy: -355.236 where: short stacking energy: -125.640 Base-Backbone interact. energy: 0.267 local terms energy: -116.821446 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -484.947891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.947891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.289575 (E_RNA) where: Base-Base interactions energy: -358.184 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.108 local terms energy: -128.997676 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -431.591458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.591458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.345053 (E_RNA) where: Base-Base interactions energy: -325.169 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.261 local terms energy: -113.914808 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 7.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -411.843265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.843265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.995126 (E_RNA) where: Base-Base interactions energy: -308.379 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.235 local terms energy: -114.381167 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 11.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -361.231317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.231317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.188980 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.943 local terms energy: -113.565762 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 11.958 (S_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: 17 Temperature: 0.900000 Total energy: -533.370405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.370405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.114269 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.558 local terms energy: -139.209137 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -36.219 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -587.383687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.383687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726113 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.005 local terms energy: -152.343123 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -45.014 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: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -511.769061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.769061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.139210 (E_RNA) where: Base-Base interactions energy: -382.193 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.624 local terms energy: -134.322100 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -577.035087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.035087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.377450 (E_RNA) where: Base-Base interactions energy: -427.430 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.010 local terms energy: -149.937326 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -46.535 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: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -492.938595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.938595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373879 (E_RNA) where: Base-Base interactions energy: -358.058 where: short stacking energy: -135.904 Base-Backbone interact. energy: -0.106 local terms energy: -138.210283 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 3.435 (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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -477.673980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.673980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.113144 (E_RNA) where: Base-Base interactions energy: -353.588 where: short stacking energy: -130.377 Base-Backbone interact. energy: 0.285 local terms energy: -129.809990 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -453.398728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.398728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.610297 (E_RNA) where: Base-Base interactions energy: -328.248 where: short stacking energy: -123.070 Base-Backbone interact. energy: -0.942 local terms energy: -135.420113 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 11.212 (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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -424.008663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.008663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.770895 (E_RNA) where: Base-Base interactions energy: -303.945 where: short stacking energy: -124.153 Base-Backbone interact. energy: 0.527 local terms energy: -132.352676 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 11.762 (S_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: 17 Temperature: 1.300000 Total energy: -419.088024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.088024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.526434 (E_RNA) where: Base-Base interactions energy: -304.242 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.252 local terms energy: -123.032208 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 8.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -364.717502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.717502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.826657 (E_RNA) where: Base-Base interactions energy: -272.430 where: short stacking energy: -92.176 Base-Backbone interact. energy: 1.021 local terms energy: -103.416842 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 10.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -598.965169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347526 (E_RNA) where: Base-Base interactions energy: -436.075 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.271564 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -47.488 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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -515.073677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.073677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.721061 (E_RNA) where: Base-Base interactions energy: -379.538 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.241 local terms energy: -138.942350 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -575.194009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.194009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489746 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.006 local terms energy: -154.338948 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -45.657 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: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -499.038494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.038494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.700927 (E_RNA) where: Base-Base interactions energy: -367.458 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.833 local terms energy: -136.409729 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -499.235341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.235341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.392884 (E_RNA) where: Base-Base interactions energy: -375.584 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.238 local terms energy: -132.571433 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -40.691 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -493.778382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.778382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.300468 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -128.309 Base-Backbone interact. energy: 2.265 local terms energy: -138.564527 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -437.834881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.834881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.771131 (E_RNA) where: Base-Base interactions energy: -321.316 where: short stacking energy: -123.410 Base-Backbone interact. energy: 0.832 local terms energy: -125.287429 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -451.530050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.530050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.751979 (E_RNA) where: Base-Base interactions energy: -331.635 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.739 local terms energy: -128.377960 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -33.954 Dist. restrs. and SS energy: 9.222 (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: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -412.547344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.547344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.361122 (E_RNA) where: Base-Base interactions energy: -303.449 where: short stacking energy: -104.105 Base-Backbone interact. energy: -1.166 local terms energy: -113.745342 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -28.813 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -372.429425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.429425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.255179 (E_RNA) where: Base-Base interactions energy: -272.887 where: short stacking energy: -96.523 Base-Backbone interact. energy: -0.286 local terms energy: -110.081993 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 10.826 (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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -601.226508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566627 (E_RNA) where: Base-Base interactions energy: -438.100 where: short stacking energy: -169.194 Base-Backbone interact. energy: -0.004 local terms energy: -163.462257 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -582.156196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.156196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295000 (E_RNA) where: Base-Base interactions energy: -423.444 where: short stacking energy: -161.203 Base-Backbone interact. energy: -0.242 local terms energy: -158.609765 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -512.012161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.012161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.525477 (E_RNA) where: Base-Base interactions energy: -370.575 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.667 local terms energy: -144.283402 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -484.157669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.157669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.520026 (E_RNA) where: Base-Base interactions energy: -360.247 where: short stacking energy: -139.431 Base-Backbone interact. energy: 0.464 local terms energy: -132.737569 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -487.971190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.971190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.343288 (E_RNA) where: Base-Base interactions energy: -356.916 where: short stacking energy: -133.006 Base-Backbone interact. energy: -1.111 local terms energy: -139.704967 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.389 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -447.742415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.742415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.199742 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -118.729 Base-Backbone interact. energy: -1.004 local terms energy: -124.394587 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -487.625080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.625080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.360900 (E_RNA) where: Base-Base interactions energy: -371.730 where: short stacking energy: -132.740 Base-Backbone interact. energy: 0.624 local terms energy: -122.254521 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 5.736 (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: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -405.986674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.986674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.993842 (E_RNA) where: Base-Base interactions energy: -299.088 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.162 local terms energy: -118.744464 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 12.007 (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: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -440.780607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.780607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.977167 (E_RNA) where: Base-Base interactions energy: -315.760 where: short stacking energy: -125.847 Base-Backbone interact. energy: -0.206 local terms energy: -135.010762 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 10.197 (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: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -388.208096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.208096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.064588 (E_RNA) where: Base-Base interactions energy: -288.519 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.132 local terms energy: -106.413646 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -596.511894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.511894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.562050 (E_RNA) where: Base-Base interactions energy: -436.376 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.001 local terms energy: -160.184441 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -597.959735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.959735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.110694 (E_RNA) where: Base-Base interactions energy: -435.524 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.400 local terms energy: -162.185865 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -494.748705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.748705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.879138 (E_RNA) where: Base-Base interactions energy: -354.240 where: short stacking energy: -134.638 Base-Backbone interact. energy: -0.271 local terms energy: -148.368081 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -498.846992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.432258 (E_RNA) where: Base-Base interactions energy: -369.631 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.098 local terms energy: -131.703283 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -37.814 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: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -477.905415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.905415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.792706 (E_RNA) where: Base-Base interactions energy: -352.738 where: short stacking energy: -130.332 Base-Backbone interact. energy: -2.028 local terms energy: -133.027383 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -469.899532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.899532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.794165 (E_RNA) where: Base-Base interactions energy: -360.390 where: short stacking energy: -144.914 Base-Backbone interact. energy: 0.167 local terms energy: -120.571179 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 10.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -473.936989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.080591 (E_RNA) where: Base-Base interactions energy: -355.868 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.301 local terms energy: -125.911742 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 8.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -409.943906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.943906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.164281 (E_RNA) where: Base-Base interactions energy: -308.397 where: short stacking energy: -115.111 Base-Backbone interact. energy: -0.268 local terms energy: -112.499836 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -428.412219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.412219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.822080 (E_RNA) where: Base-Base interactions energy: -318.030 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.180 local terms energy: -119.612978 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 9.410 (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: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -365.642331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.642331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.188233 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -86.934 Base-Backbone interact. energy: 2.211 local terms energy: -121.301929 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 15.546 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -591.446890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.446890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761108 (E_RNA) where: Base-Base interactions energy: -431.292 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.002 local terms energy: -160.467514 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -46.983 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -593.117456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.449719 (E_RNA) where: Base-Base interactions energy: -437.227 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.001 local terms energy: -156.221531 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -504.881480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.881480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.250744 (E_RNA) where: Base-Base interactions energy: -370.630 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.898 local terms energy: -139.722705 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 6.369 (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: 21 Temperature: 1.050000 Total energy: -487.322785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.322785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.759313 (E_RNA) where: Base-Base interactions energy: -356.726 where: short stacking energy: -140.605 Base-Backbone interact. energy: 0.899 local terms energy: -141.932528 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 10.437 (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: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -492.844738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.844738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.222449 (E_RNA) where: Base-Base interactions energy: -374.641 where: short stacking energy: -141.749 Base-Backbone interact. energy: 0.002 local terms energy: -128.583386 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 10.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -478.248601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.248601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.792416 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.136 local terms energy: -130.221758 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -37.017 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -463.245634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.245634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.015105 (E_RNA) where: Base-Base interactions energy: -339.457 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.460 local terms energy: -131.097763 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -433.577456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.577456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.648749 (E_RNA) where: Base-Base interactions energy: -320.379 where: short stacking energy: -115.975 Base-Backbone interact. energy: -0.242 local terms energy: -121.027881 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 8.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -421.505572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.505572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.832669 (E_RNA) where: Base-Base interactions energy: -301.410 where: short stacking energy: -105.555 Base-Backbone interact. energy: -0.054 local terms energy: -127.368610 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -29.725 Dist. restrs. and SS energy: 7.327 (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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -369.180336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.180336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.283298 (E_RNA) where: Base-Base interactions energy: -280.005 where: short stacking energy: -90.176 Base-Backbone interact. energy: -0.004 local terms energy: -94.274089 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -22.227 Dist. restrs. and SS energy: 5.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -606.577840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.591860 (E_RNA) where: Base-Base interactions energy: -443.903 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.251 local terms energy: -162.438318 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -583.634820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.634820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.088667 (E_RNA) where: Base-Base interactions energy: -433.256 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.006 local terms energy: -150.826357 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -501.962341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.962341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.373083 (E_RNA) where: Base-Base interactions energy: -380.957 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.997 local terms energy: -127.418604 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -483.686652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.686652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.689204 (E_RNA) where: Base-Base interactions energy: -346.803 where: short stacking energy: -134.201 Base-Backbone interact. energy: -2.586 local terms energy: -142.300465 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -34.185 Dist. restrs. and SS energy: 8.003 (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: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -516.573540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.573540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.244695 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -138.652 Base-Backbone interact. energy: 0.150 local terms energy: -143.463162 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -475.485003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.485003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.185751 (E_RNA) where: Base-Base interactions energy: -366.419 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.186 local terms energy: -116.580666 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 7.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -442.331310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.331310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.545685 (E_RNA) where: Base-Base interactions energy: -330.609 where: short stacking energy: -120.254 Base-Backbone interact. energy: 0.158 local terms energy: -117.094937 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -441.643817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.643817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.947504 (E_RNA) where: Base-Base interactions energy: -320.705 where: short stacking energy: -120.693 Base-Backbone interact. energy: -0.456 local terms energy: -129.786614 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -398.633609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.633609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.721753 (E_RNA) where: Base-Base interactions energy: -299.581 where: short stacking energy: -106.260 Base-Backbone interact. energy: -0.362 local terms energy: -108.779103 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -419.199622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.199622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.236129 (E_RNA) where: Base-Base interactions energy: -314.894 where: short stacking energy: -116.350 Base-Backbone interact. energy: -0.008 local terms energy: -112.333425 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 8.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -609.648665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.648665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.865592 (E_RNA) where: Base-Base interactions energy: -448.217 where: short stacking energy: -172.253 Base-Backbone interact. energy: -0.001 local terms energy: -161.647826 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -50.573 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: 23 Temperature: 0.950000 Total energy: -592.721519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.785422 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.158 local terms energy: -152.776048 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -46.777 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: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -508.162647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.162647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.613145 (E_RNA) where: Base-Base interactions energy: -371.847 where: short stacking energy: -136.577 Base-Backbone interact. energy: -0.531 local terms energy: -141.234662 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -519.442346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.442346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.145522 (E_RNA) where: Base-Base interactions energy: -380.773 where: short stacking energy: -140.378 Base-Backbone interact. energy: 1.417 local terms energy: -140.788960 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -38.125 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: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -475.227813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.227813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.122755 (E_RNA) where: Base-Base interactions energy: -356.816 where: short stacking energy: -138.803 Base-Backbone interact. energy: -1.405 local terms energy: -124.901805 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -458.500301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.500301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.342492 (E_RNA) where: Base-Base interactions energy: -337.121 where: short stacking energy: -121.079 Base-Backbone interact. energy: -2.249 local terms energy: -126.972578 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -488.226090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.226090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.492562 (E_RNA) where: Base-Base interactions energy: -353.422 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.008 local terms energy: -136.062847 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -31.490 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -404.989448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.989448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.576984 (E_RNA) where: Base-Base interactions energy: -309.173 where: short stacking energy: -111.131 Base-Backbone interact. energy: 3.327 local terms energy: -104.730441 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -23.264 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -442.531346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.531346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.498995 (E_RNA) where: Base-Base interactions energy: -329.814 where: short stacking energy: -133.371 Base-Backbone interact. energy: -0.427 local terms energy: -126.258675 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 13.968 (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: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -426.670238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.670238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.026470 (E_RNA) where: Base-Base interactions energy: -300.727 where: short stacking energy: -113.426 Base-Backbone interact. energy: -0.690 local terms energy: -132.609271 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -611.699157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.699157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.899226 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.000 local terms energy: -170.044645 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -51.636 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: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -599.037012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.037012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195858 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.609 local terms energy: -172.802983 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -48.779 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: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -521.199324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.199324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.281926 (E_RNA) where: Base-Base interactions energy: -389.358 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.030 local terms energy: -133.893219 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -40.928 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -503.312004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.128431 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.390 local terms energy: -137.299833 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -36.100 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: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -494.617495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.617495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.630249 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -133.798 Base-Backbone interact. energy: 3.780 local terms energy: -134.812035 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 5.013 (S_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: 24 Temperature: 1.150000 Total energy: -456.135786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.135786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.575273 (E_RNA) where: Base-Base interactions energy: -350.428 where: short stacking energy: -129.849 Base-Backbone interact. energy: 0.614 local terms energy: -113.761347 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 7.439 (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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -479.939079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.939079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.594154 (E_RNA) where: Base-Base interactions energy: -354.087 where: short stacking energy: -126.817 Base-Backbone interact. energy: 0.106 local terms energy: -127.613220 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -424.987708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.987708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.283270 (E_RNA) where: Base-Base interactions energy: -309.203 where: short stacking energy: -113.008 Base-Backbone interact. energy: 1.617 local terms energy: -121.696829 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -443.606828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.606828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.060240 (E_RNA) where: Base-Base interactions energy: -331.659 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.021 local terms energy: -116.380670 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 4.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -416.767113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.767113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.858974 (E_RNA) where: Base-Base interactions energy: -300.720 where: short stacking energy: -109.682 Base-Backbone interact. energy: 0.212 local terms energy: -127.351000 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 11.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -605.692464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.692464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.865456 (E_RNA) where: Base-Base interactions energy: -446.703 where: short stacking energy: -171.574 Base-Backbone interact. energy: -0.003 local terms energy: -159.159218 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -596.005013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.420984 (E_RNA) where: Base-Base interactions energy: -440.951 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.469714 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -48.219 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: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -533.890214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.890214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.899260 (E_RNA) where: Base-Base interactions energy: -398.174 where: short stacking energy: -149.759 Base-Backbone interact. energy: 0.453 local terms energy: -137.177548 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -503.119376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.119376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.605600 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -134.193 Base-Backbone interact. energy: 1.855 local terms energy: -143.385377 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -481.875129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.875129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677344 (E_RNA) where: Base-Base interactions energy: -354.936 where: short stacking energy: -137.282 Base-Backbone interact. energy: -1.064 local terms energy: -131.677123 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -462.231699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.231699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691539 (E_RNA) where: Base-Base interactions energy: -335.438 where: short stacking energy: -127.959 Base-Backbone interact. energy: -1.917 local terms energy: -131.336823 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 6.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -480.802803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.802803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.198906 (E_RNA) where: Base-Base interactions energy: -371.424 where: short stacking energy: -131.795 Base-Backbone interact. energy: -0.375 local terms energy: -111.399829 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -468.135976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.135976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.418509 (E_RNA) where: Base-Base interactions energy: -345.505 where: short stacking energy: -124.434 Base-Backbone interact. energy: -0.889 local terms energy: -127.024899 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -35.844 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: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -417.018022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.018022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.035026 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -114.719 Base-Backbone interact. energy: 1.971 local terms energy: -102.629904 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -418.739755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.739755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.266486 (E_RNA) where: Base-Base interactions energy: -309.521 where: short stacking energy: -120.023 Base-Backbone interact. energy: 1.318 local terms energy: -121.063589 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 10.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -604.420954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.420954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563685 (E_RNA) where: Base-Base interactions energy: -444.593 where: short stacking energy: -174.041 Base-Backbone interact. energy: -0.157 local terms energy: -159.813859 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -589.646571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.646571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961152 (E_RNA) where: Base-Base interactions energy: -438.590 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.001 local terms energy: -151.370529 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -531.353852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717212 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -134.662 Base-Backbone interact. energy: -1.000 local terms energy: -145.071649 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -511.421306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.072057 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -143.280 Base-Backbone interact. energy: -0.707 local terms energy: -147.140150 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -486.454231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.454231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.550180 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -128.171 Base-Backbone interact. energy: 0.414 local terms energy: -127.364810 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -463.739290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.739290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.841164 (E_RNA) where: Base-Base interactions energy: -346.101 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.396 local terms energy: -127.344239 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -483.669847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.554893 (E_RNA) where: Base-Base interactions energy: -347.566 where: short stacking energy: -129.044 Base-Backbone interact. energy: -0.001 local terms energy: -137.987639 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -470.029220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.029220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.468067 (E_RNA) where: Base-Base interactions energy: -346.754 where: short stacking energy: -125.441 Base-Backbone interact. energy: 2.475 local terms energy: -127.189082 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -429.177230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.177230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.651306 (E_RNA) where: Base-Base interactions energy: -324.916 where: short stacking energy: -119.029 Base-Backbone interact. energy: -1.460 local terms energy: -115.274937 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 12.474 (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: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -403.635050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.635050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.539188 (E_RNA) where: Base-Base interactions energy: -304.855 where: short stacking energy: -100.864 Base-Backbone interact. energy: 1.014 local terms energy: -105.698591 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -609.066705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.066705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.772547 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.130 local terms energy: -166.113987 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -602.883102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.883102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.232736 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.002 local terms energy: -163.946869 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -546.705883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.705883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.129542 (E_RNA) where: Base-Base interactions energy: -401.831 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.297 local terms energy: -145.001176 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -42.943 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -498.002789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.002789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.167674 (E_RNA) where: Base-Base interactions energy: -369.950 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.632 local terms energy: -132.585603 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -502.958117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.958117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.076057 (E_RNA) where: Base-Base interactions energy: -373.501 where: short stacking energy: -145.053 Base-Backbone interact. energy: -1.340 local terms energy: -136.234639 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -38.249 Dist. restrs. and SS energy: 8.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -489.775100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.775100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.605224 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.056 local terms energy: -138.392980 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -471.348155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.348155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.909445 (E_RNA) where: Base-Base interactions energy: -357.574 where: short stacking energy: -133.388 Base-Backbone interact. energy: 0.695 local terms energy: -118.029949 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -434.593286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.593286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.611312 (E_RNA) where: Base-Base interactions energy: -318.914 where: short stacking energy: -124.533 Base-Backbone interact. energy: 0.733 local terms energy: -127.430210 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 11.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -447.949569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.949569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.708041 (E_RNA) where: Base-Base interactions energy: -337.146 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.034 local terms energy: -116.528235 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -425.309016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.309016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.800385 (E_RNA) where: Base-Base interactions energy: -323.604 where: short stacking energy: -115.742 Base-Backbone interact. energy: 0.306 local terms energy: -107.502381 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -604.257992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.257992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484137 (E_RNA) where: Base-Base interactions energy: -443.269 where: short stacking energy: -171.654 Base-Backbone interact. energy: -0.001 local terms energy: -161.213960 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -606.426881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.426881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.885611 (E_RNA) where: Base-Base interactions energy: -442.684 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.157 local terms energy: -164.044524 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.687 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: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -552.717903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.285878 (E_RNA) where: Base-Base interactions energy: -406.251 where: short stacking energy: -152.122 Base-Backbone interact. energy: 0.497 local terms energy: -147.530964 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -496.616920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.616920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.622341 (E_RNA) where: Base-Base interactions energy: -373.035 where: short stacking energy: -132.618 Base-Backbone interact. energy: -0.764 local terms energy: -126.823649 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -32.850 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -488.118355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.118355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.971498 (E_RNA) where: Base-Base interactions energy: -372.649 where: short stacking energy: -135.047 Base-Backbone interact. energy: 0.369 local terms energy: -120.705662 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -493.229285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.229285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.432284 (E_RNA) where: Base-Base interactions energy: -363.655 where: short stacking energy: -136.326 Base-Backbone interact. energy: -1.597 local terms energy: -134.179846 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 6.203 (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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -444.685855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.685855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.870825 (E_RNA) where: Base-Base interactions energy: -330.009 where: short stacking energy: -122.700 Base-Backbone interact. energy: 8.067 local terms energy: -133.928221 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 11.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -445.601499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.601499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526352 (E_RNA) where: Base-Base interactions energy: -333.644 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.479 local terms energy: -120.403758 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -35.050 Dist. restrs. and SS energy: 8.925 (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: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -426.733518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.733518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.474104 (E_RNA) where: Base-Base interactions energy: -323.984 where: short stacking energy: -106.639 Base-Backbone interact. energy: 3.399 local terms energy: -110.889075 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -455.025143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.025143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.254774 (E_RNA) where: Base-Base interactions energy: -346.089 where: short stacking energy: -120.511 Base-Backbone interact. energy: 2.597 local terms energy: -113.762744 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -31.193 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -609.116558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.116558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369244 (E_RNA) where: Base-Base interactions energy: -439.116 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.008 local terms energy: -170.245169 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -52.899 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -600.055871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.328788 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -163.964 Base-Backbone interact. energy: -0.002 local terms energy: -166.465400 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -27.135 tors. eta vs tors. theta energy: -50.739 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: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -557.086549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.086549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585746 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.085 local terms energy: -144.460099 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -514.091887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.091887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.954486 (E_RNA) where: Base-Base interactions energy: -372.753 where: short stacking energy: -140.004 Base-Backbone interact. energy: -1.073 local terms energy: -143.128289 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -500.709595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.709595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.460548 (E_RNA) where: Base-Base interactions energy: -371.550 where: short stacking energy: -137.878 Base-Backbone interact. energy: -1.404 local terms energy: -134.506578 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 6.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -504.593769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.593769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.639139 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -138.153 Base-Backbone interact. energy: -2.267 local terms energy: -135.514995 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -443.374819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.374819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.709119 (E_RNA) where: Base-Base interactions energy: -333.324 where: short stacking energy: -130.710 Base-Backbone interact. energy: 6.757 local terms energy: -132.141763 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 15.334 (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: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -483.087752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.087752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.654149 (E_RNA) where: Base-Base interactions energy: -349.214 where: short stacking energy: -133.291 Base-Backbone interact. energy: 0.211 local terms energy: -137.651333 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -435.548573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.548573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.543566 (E_RNA) where: Base-Base interactions energy: -333.045 where: short stacking energy: -114.069 Base-Backbone interact. energy: 0.910 local terms energy: -104.409192 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -458.397994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.397994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.840443 (E_RNA) where: Base-Base interactions energy: -351.772 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.306 local terms energy: -113.762731 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -604.235447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.235447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.461541 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.281 local terms energy: -164.702562 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -603.957761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.957761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.214650 (E_RNA) where: Base-Base interactions energy: -443.546 where: short stacking energy: -170.244 Base-Backbone interact. energy: -0.043 local terms energy: -160.625844 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.923 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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -551.653653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.653653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286924 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -148.932 Base-Backbone interact. energy: -0.057 local terms energy: -153.282740 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -507.551291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.551291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.465067 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.179 local terms energy: -130.713420 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -512.495154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.495154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.961119 (E_RNA) where: Base-Base interactions energy: -376.522 where: short stacking energy: -138.817 Base-Backbone interact. energy: 0.406 local terms energy: -139.844760 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -485.571560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.571560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.397065 (E_RNA) where: Base-Base interactions energy: -359.290 where: short stacking energy: -130.979 Base-Backbone interact. energy: -0.839 local terms energy: -129.267749 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -499.655796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.655796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.334179 (E_RNA) where: Base-Base interactions energy: -361.411 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.441 local terms energy: -141.481361 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -417.071531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.071531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.534760 (E_RNA) where: Base-Base interactions energy: -303.967 where: short stacking energy: -113.518 Base-Backbone interact. energy: -0.476 local terms energy: -131.092083 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 18.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -454.678524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.678524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.475463 (E_RNA) where: Base-Base interactions energy: -332.909 where: short stacking energy: -125.791 Base-Backbone interact. energy: -0.013 local terms energy: -128.553160 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 6.797 (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: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -429.990961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.990961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.053724 (E_RNA) where: Base-Base interactions energy: -330.575 where: short stacking energy: -119.767 Base-Backbone interact. energy: -0.640 local terms energy: -102.838847 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -24.641 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -616.409938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.409938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.736329 (E_RNA) where: Base-Base interactions energy: -445.918 where: short stacking energy: -170.429 Base-Backbone interact. energy: -0.000 local terms energy: -170.817919 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -605.237504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.527536 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.001 local terms energy: -163.343390 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -549.542583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964019 (E_RNA) where: Base-Base interactions energy: -398.311 where: short stacking energy: -153.562 Base-Backbone interact. energy: -0.001 local terms energy: -151.652680 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -43.977 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: 4, replica: 6 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -521.484106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.484106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.036230 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -143.757 Base-Backbone interact. energy: -0.198 local terms energy: -150.139553 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -505.523977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.523977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.842379 (E_RNA) where: Base-Base interactions energy: -365.128 where: short stacking energy: -139.562 Base-Backbone interact. energy: 1.451 local terms energy: -145.164863 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -492.800847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.800847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.393820 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -137.762 Base-Backbone interact. energy: 0.001 local terms energy: -129.752316 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -459.216817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.216817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.464593 (E_RNA) where: Base-Base interactions energy: -344.122 where: short stacking energy: -129.462 Base-Backbone interact. energy: 0.303 local terms energy: -126.645053 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 11.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -485.838302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.244728 (E_RNA) where: Base-Base interactions energy: -355.096 where: short stacking energy: -132.971 Base-Backbone interact. energy: -0.444 local terms energy: -132.704322 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -408.786299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.786299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.829232 (E_RNA) where: Base-Base interactions energy: -301.338 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.561 local terms energy: -119.930975 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 13.043 (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: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -425.181383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.181383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.695582 (E_RNA) where: Base-Base interactions energy: -300.514 where: short stacking energy: -109.335 Base-Backbone interact. energy: 3.429 local terms energy: -134.610936 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -603.049618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279899 (E_RNA) where: Base-Base interactions energy: -436.864 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.816 local terms energy: -165.600298 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.717 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: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -611.420325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.420325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.674558 (E_RNA) where: Base-Base interactions energy: -444.491 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.005 local terms energy: -167.179217 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -546.761724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.761724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234481 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -153.398 Base-Backbone interact. energy: 1.047 local terms energy: -142.106878 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -512.136476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.136476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.490629 (E_RNA) where: Base-Base interactions energy: -380.284 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.616 local terms energy: -134.590639 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -42.078 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -520.301916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.301916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.751859 (E_RNA) where: Base-Base interactions energy: -385.094 where: short stacking energy: -146.213 Base-Backbone interact. energy: 1.611 local terms energy: -140.268445 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 3.450 (S_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: 32 Temperature: 1.150000 Total energy: -519.797463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.797463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.014734 (E_RNA) where: Base-Base interactions energy: -376.112 where: short stacking energy: -143.595 Base-Backbone interact. energy: 1.110 local terms energy: -147.315964 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -505.274345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.274345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.770626 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -127.570 Base-Backbone interact. energy: -0.067 local terms energy: -130.662615 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -32.836 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -455.301697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.301697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.190212 (E_RNA) where: Base-Base interactions energy: -338.390 where: short stacking energy: -121.616 Base-Backbone interact. energy: -0.881 local terms energy: -119.919312 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 3.889 (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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -424.653930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.653930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.823085 (E_RNA) where: Base-Base interactions energy: -310.846 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.994 local terms energy: -120.983043 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -417.889699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.889699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.435240 (E_RNA) where: Base-Base interactions energy: -318.724 where: short stacking energy: -111.498 Base-Backbone interact. energy: -0.524 local terms energy: -102.186840 where: bonds (distance) C4'-P energy: -10.863 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -25.380 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -609.897051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.897051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984695 (E_RNA) where: Base-Base interactions energy: -447.359 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.045 local terms energy: -162.580918 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.326 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: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -597.751113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.751113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943687 (E_RNA) where: Base-Base interactions energy: -438.451 where: short stacking energy: -169.245 Base-Backbone interact. energy: -0.001 local terms energy: -159.492258 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.291 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: 33 Temperature: 1.000000 Total energy: -558.025059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.025059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.339365 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.164 local terms energy: -139.771719 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -522.928404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.247189 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.759 local terms energy: -147.005121 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -518.645927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.645927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.262140 (E_RNA) where: Base-Base interactions energy: -375.284 where: short stacking energy: -136.055 Base-Backbone interact. energy: 1.856 local terms energy: -146.834661 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -511.962970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.962970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.825710 (E_RNA) where: Base-Base interactions energy: -373.561 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.038 local terms energy: -142.374221 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -510.766025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.766025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.261400 (E_RNA) where: Base-Base interactions energy: -389.356 where: short stacking energy: -143.553 Base-Backbone interact. energy: 2.132 local terms energy: -124.037666 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -421.443450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.443450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.849056 (E_RNA) where: Base-Base interactions energy: -313.036 where: short stacking energy: -120.456 Base-Backbone interact. energy: -1.324 local terms energy: -120.488541 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 13.406 (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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -466.391013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.391013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.158337 (E_RNA) where: Base-Base interactions energy: -344.152 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.368 local terms energy: -124.693135 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -356.169852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.169852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.207788 (E_RNA) where: Base-Base interactions energy: -272.015 where: short stacking energy: -91.838 Base-Backbone interact. energy: 1.619 local terms energy: -93.812156 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 8.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -616.076136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.076136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.332122 (E_RNA) where: Base-Base interactions energy: -447.179 where: short stacking energy: -173.249 Base-Backbone interact. energy: -0.001 local terms energy: -169.152380 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -606.752075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.884087 (E_RNA) where: Base-Base interactions energy: -438.922 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.000 local terms energy: -167.961849 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -565.418891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.418891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.906908 (E_RNA) where: Base-Base interactions energy: -413.867 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.050 local terms energy: -151.989580 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -519.159219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880557 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -139.494 Base-Backbone interact. energy: -1.052 local terms energy: -145.975479 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -520.392382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.392382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744710 (E_RNA) where: Base-Base interactions energy: -388.838 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.025 local terms energy: -132.882220 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -514.542769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.542769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.374314 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -140.796 Base-Backbone interact. energy: 0.070 local terms energy: -139.042066 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -508.824209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.824209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.938338 (E_RNA) where: Base-Base interactions energy: -374.684 where: short stacking energy: -138.524 Base-Backbone interact. energy: 2.700 local terms energy: -137.954318 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -447.011772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.011772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.803792 (E_RNA) where: Base-Base interactions energy: -320.787 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.901 local terms energy: -136.115849 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 10.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -468.093166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.093166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.029799 (E_RNA) where: Base-Base interactions energy: -348.750 where: short stacking energy: -130.226 Base-Backbone interact. energy: -2.792 local terms energy: -123.487510 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -353.749948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.749948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.637162 (E_RNA) where: Base-Base interactions energy: -266.133 where: short stacking energy: -95.538 Base-Backbone interact. energy: 7.861 local terms energy: -99.365029 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -14.609 Dist. restrs. and SS energy: 3.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -611.924348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.924348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.012496 (E_RNA) where: Base-Base interactions energy: -441.890 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.002 local terms energy: -170.120960 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -606.417541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646845 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.006 local terms energy: -168.883200 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -572.855352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.855352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.042628 (E_RNA) where: Base-Base interactions energy: -420.229 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.233 local terms energy: -152.580733 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -531.771695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.771695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.349264 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -144.422 Base-Backbone interact. energy: 0.383 local terms energy: -140.200363 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -515.118118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.118118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.231808 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -139.158 Base-Backbone interact. energy: 0.526 local terms energy: -140.732912 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -504.156634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.156634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.190624 (E_RNA) where: Base-Base interactions energy: -367.704 where: short stacking energy: -137.883 Base-Backbone interact. energy: -0.027 local terms energy: -137.459356 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -509.969529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.969529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.444265 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -139.382 Base-Backbone interact. energy: 0.350 local terms energy: -134.156430 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -36.707 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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -459.295714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.295714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.193153 (E_RNA) where: Base-Base interactions energy: -338.869 where: short stacking energy: -129.146 Base-Backbone interact. energy: -1.392 local terms energy: -122.932277 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 3.897 (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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -453.004011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.004011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.814770 (E_RNA) where: Base-Base interactions energy: -344.123 where: short stacking energy: -126.425 Base-Backbone interact. energy: 1.690 local terms energy: -118.381697 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. 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: -352.427752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.427752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.234968 (E_RNA) where: Base-Base interactions energy: -241.872 where: short stacking energy: -89.212 Base-Backbone interact. energy: -1.289 local terms energy: -117.074278 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 7.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -616.511701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.511701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.808907 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -174.200 Base-Backbone interact. energy: -0.001 local terms energy: -167.674411 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -602.400817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.400817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765655 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.041 local terms energy: -167.595798 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.236 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -591.700806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.700806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.238005 (E_RNA) where: Base-Base interactions energy: -429.569 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.072 local terms energy: -162.596845 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -48.069 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -539.535136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.535136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.392174 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.101 local terms energy: -142.542939 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -501.850478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.850478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.736698 (E_RNA) where: Base-Base interactions energy: -363.168 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.385 local terms energy: -145.184269 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -41.921 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -527.385556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.385556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.658379 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -152.872 Base-Backbone interact. energy: 2.435 local terms energy: -120.069606 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -470.132470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.132470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725396 (E_RNA) where: Base-Base interactions energy: -347.359 where: short stacking energy: -131.465 Base-Backbone interact. energy: -2.443 local terms energy: -127.923591 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -504.048881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.048881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.768404 (E_RNA) where: Base-Base interactions energy: -384.862 where: short stacking energy: -134.453 Base-Backbone interact. energy: 3.396 local terms energy: -123.303112 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -34.229 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: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -439.232844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.232844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.288735 (E_RNA) where: Base-Base interactions energy: -323.168 where: short stacking energy: -122.173 Base-Backbone interact. energy: 2.013 local terms energy: -120.134021 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -361.303315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.303315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.690783 (E_RNA) where: Base-Base interactions energy: -268.526 where: short stacking energy: -93.161 Base-Backbone interact. energy: -1.131 local terms energy: -101.034314 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 9.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -613.466664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.466664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.861548 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.001 local terms energy: -166.063192 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -603.108634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.202309 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.003 local terms energy: -164.802596 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -51.028 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: 37 Temperature: 1.000000 Total energy: -589.561190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683667 (E_RNA) where: Base-Base interactions energy: -432.463 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.239 local terms energy: -156.981595 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -516.544204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.544204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.757193 (E_RNA) where: Base-Base interactions energy: -381.199 where: short stacking energy: -140.236 Base-Backbone interact. energy: -1.259 local terms energy: -140.418525 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -528.644167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.644167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.383608 (E_RNA) where: Base-Base interactions energy: -388.536 where: short stacking energy: -141.539 Base-Backbone interact. energy: 0.441 local terms energy: -141.289054 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -525.545783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.545783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.405615 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -154.580 Base-Backbone interact. energy: 9.493 local terms energy: -128.933712 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -476.175299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.175299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.318320 (E_RNA) where: Base-Base interactions energy: -348.710 where: short stacking energy: -128.971 Base-Backbone interact. energy: -1.148 local terms energy: -130.460646 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -506.464721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.464721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.185710 (E_RNA) where: Base-Base interactions energy: -383.491 where: short stacking energy: -143.599 Base-Backbone interact. energy: 2.783 local terms energy: -126.477776 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -433.865816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.865816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.696863 (E_RNA) where: Base-Base interactions energy: -330.350 where: short stacking energy: -124.345 Base-Backbone interact. energy: -0.952 local terms energy: -110.394710 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -388.808813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.808813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.992753 (E_RNA) where: Base-Base interactions energy: -283.403 where: short stacking energy: -93.623 Base-Backbone interact. energy: 0.678 local terms energy: -111.268031 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -607.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.506213 (E_RNA) where: Base-Base interactions energy: -445.837 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.041 local terms energy: -162.627469 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -51.765 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -605.096481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.096481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.172280 (E_RNA) where: Base-Base interactions energy: -438.614 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.001 local terms energy: -166.557159 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -594.758049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.758049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.050318 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.001 local terms energy: -154.483163 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -517.095017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.095017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668199 (E_RNA) where: Base-Base interactions energy: -382.141 where: short stacking energy: -139.319 Base-Backbone interact. energy: 0.710 local terms energy: -139.237455 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -42.477 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -527.410283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.410283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.776020 (E_RNA) where: Base-Base interactions energy: -389.045 where: short stacking energy: -145.715 Base-Backbone interact. energy: 0.891 local terms energy: -140.866381 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -524.000021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.000021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.782962 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.091 local terms energy: -130.224944 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -529.236711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.236711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.636073 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -148.454 Base-Backbone interact. energy: -0.902 local terms energy: -129.754004 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -469.058675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.058675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.653620 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.644 local terms energy: -125.728282 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 7.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -432.751733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.751733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.354125 (E_RNA) where: Base-Base interactions energy: -323.082 where: short stacking energy: -124.109 Base-Backbone interact. energy: -1.887 local terms energy: -114.385572 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 6.602 (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: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -453.642640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.642640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450724 (E_RNA) where: Base-Base interactions energy: -334.252 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.121 local terms energy: -121.077760 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -614.522300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.522300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.634814 (E_RNA) where: Base-Base interactions energy: -450.979 where: short stacking energy: -171.782 Base-Backbone interact. energy: -0.002 local terms energy: -163.654544 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.213 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: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -615.098683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.098683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.309868 (E_RNA) where: Base-Base interactions energy: -447.297 where: short stacking energy: -168.971 Base-Backbone interact. energy: -0.000 local terms energy: -168.012711 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -595.802961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.802961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983753 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.044 local terms energy: -165.125217 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -47.561 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -541.276015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.276015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.513062 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -149.586 Base-Backbone interact. energy: 0.374 local terms energy: -139.015300 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -40.446 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -503.263929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.263929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.616356 (E_RNA) where: Base-Base interactions energy: -375.216 where: short stacking energy: -133.398 Base-Backbone interact. energy: 1.156 local terms energy: -132.556721 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 3.352 (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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -536.197105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.197105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.891347 (E_RNA) where: Base-Base interactions energy: -396.483 where: short stacking energy: -148.875 Base-Backbone interact. energy: -0.357 local terms energy: -140.051861 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -40.119 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -489.009312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.009312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.244595 (E_RNA) where: Base-Base interactions energy: -363.986 where: short stacking energy: -139.064 Base-Backbone interact. energy: -0.254 local terms energy: -127.004118 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -32.956 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -445.382293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.382293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.396617 (E_RNA) where: Base-Base interactions energy: -318.470 where: short stacking energy: -122.207 Base-Backbone interact. energy: -0.970 local terms energy: -134.956142 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -454.183054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.183054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.885838 (E_RNA) where: Base-Base interactions energy: -342.094 where: short stacking energy: -130.520 Base-Backbone interact. energy: -1.745 local terms energy: -116.047627 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -452.765929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.765929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.941262 (E_RNA) where: Base-Base interactions energy: -348.094 where: short stacking energy: -123.446 Base-Backbone interact. energy: -0.377 local terms energy: -111.470204 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -605.633068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.633068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.867181 (E_RNA) where: Base-Base interactions energy: -440.182 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.000 local terms energy: -165.684706 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -48.163 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: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -595.291426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.291426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.786974 (E_RNA) where: Base-Base interactions energy: -437.740 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.165 local terms energy: -157.881856 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -51.550 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: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -595.235385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493260 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -167.885 Base-Backbone interact. energy: -0.000 local terms energy: -159.171069 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -51.374 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: 40 Temperature: 1.050000 Total energy: -553.603108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.771539 (E_RNA) where: Base-Base interactions energy: -410.793 where: short stacking energy: -159.238 Base-Backbone interact. energy: 0.300 local terms energy: -143.278923 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -545.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551806 (E_RNA) where: Base-Base interactions energy: -402.988 where: short stacking energy: -150.400 Base-Backbone interact. energy: 0.552 local terms energy: -144.115351 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -39.894 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: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -501.145068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.145068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.030902 (E_RNA) where: Base-Base interactions energy: -371.155 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.644 local terms energy: -133.231591 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -37.974 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -507.581812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.581812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.930066 (E_RNA) where: Base-Base interactions energy: -375.636 where: short stacking energy: -139.395 Base-Backbone interact. energy: 0.136 local terms energy: -134.429546 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -431.925309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.925309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.138316 (E_RNA) where: Base-Base interactions energy: -325.729 where: short stacking energy: -123.810 Base-Backbone interact. energy: -1.631 local terms energy: -114.778730 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -487.703688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.703688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.056068 (E_RNA) where: Base-Base interactions energy: -365.317 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.843 local terms energy: -125.895822 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -457.659536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.659536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.435803 (E_RNA) where: Base-Base interactions energy: -351.855 where: short stacking energy: -129.103 Base-Backbone interact. energy: -0.019 local terms energy: -112.561980 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -608.761767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.761767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.090824 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -168.545 Base-Backbone interact. energy: -1.163 local terms energy: -168.527753 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.680 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -619.477730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.477730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.557168 (E_RNA) where: Base-Base interactions energy: -453.099 where: short stacking energy: -174.314 Base-Backbone interact. energy: -0.001 local terms energy: -166.457583 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.695 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: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -590.740063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.740063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.335639 (E_RNA) where: Base-Base interactions energy: -436.801 where: short stacking energy: -168.639 Base-Backbone interact. energy: 0.166 local terms energy: -154.701221 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -48.370 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -571.408720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.408720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.760162 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.310 local terms energy: -149.639470 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -38.912 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: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -554.236688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.236688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.508961 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -148.032 Base-Backbone interact. energy: 1.620 local terms energy: -143.070625 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -511.165123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.165123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.512257 (E_RNA) where: Base-Base interactions energy: -381.614 where: short stacking energy: -141.597 Base-Backbone interact. energy: 3.139 local terms energy: -135.036590 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -39.144 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: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -504.715874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.715874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.087577 (E_RNA) where: Base-Base interactions energy: -370.402 where: short stacking energy: -143.243 Base-Backbone interact. energy: 0.031 local terms energy: -138.716532 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -522.059589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.059589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.265557 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -136.715 Base-Backbone interact. energy: -0.751 local terms energy: -131.639457 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -38.121 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -432.767528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.767528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.057205 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -119.056 Base-Backbone interact. energy: 1.022 local terms energy: -123.293522 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 11.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -444.242443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.242443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.466533 (E_RNA) where: Base-Base interactions energy: -327.531 where: short stacking energy: -122.166 Base-Backbone interact. energy: -0.766 local terms energy: -128.428560 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 11.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -612.185143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.185143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.370628 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -175.696 Base-Backbone interact. energy: -0.671 local terms energy: -167.170801 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -598.613374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.995049 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.002 local terms energy: -161.230280 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -48.787 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: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -598.817442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370389 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.167 local terms energy: -159.348277 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -556.388009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.766550 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -152.479 Base-Backbone interact. energy: 0.045 local terms energy: -139.164931 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -42.844 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: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -542.829913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.829913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.213076 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -149.203 Base-Backbone interact. energy: 0.602 local terms energy: -147.530883 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -507.732912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.732912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213344 (E_RNA) where: Base-Base interactions energy: -379.406 where: short stacking energy: -143.247 Base-Backbone interact. energy: 0.524 local terms energy: -130.331349 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 1.480 (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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -497.617647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.617647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.117685 (E_RNA) where: Base-Base interactions energy: -375.757 where: short stacking energy: -143.048 Base-Backbone interact. energy: 4.125 local terms energy: -130.485800 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -496.818355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.818355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.385719 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -132.578 Base-Backbone interact. energy: 0.531 local terms energy: -126.511710 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -476.967110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.967110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.740790 (E_RNA) where: Base-Base interactions energy: -360.661 where: short stacking energy: -138.327 Base-Backbone interact. energy: 0.987 local terms energy: -123.066238 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -421.647777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.647777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.173510 (E_RNA) where: Base-Base interactions energy: -317.840 where: short stacking energy: -123.062 Base-Backbone interact. energy: -0.969 local terms energy: -112.364845 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 9.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -611.919723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.919723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.079747 (E_RNA) where: Base-Base interactions energy: -446.201 where: short stacking energy: -176.213 Base-Backbone interact. energy: -0.001 local terms energy: -165.877646 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -48.673 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -608.950757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.950757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.025345 (E_RNA) where: Base-Base interactions energy: -453.093 where: short stacking energy: -177.600 Base-Backbone interact. energy: -0.000 local terms energy: -155.932112 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -50.377 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -588.957790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.957790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.101557 (E_RNA) where: Base-Base interactions energy: -437.262 where: short stacking energy: -163.744 Base-Backbone interact. energy: 0.334 local terms energy: -152.254883 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -553.508196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.508196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.032371 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -154.570 Base-Backbone interact. energy: 0.264 local terms energy: -144.098180 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -39.846 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: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -540.789890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.789890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299684 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.711 local terms energy: -131.508387 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -540.467140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.467140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.040157 (E_RNA) where: Base-Base interactions energy: -396.169 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.280 local terms energy: -144.590623 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -517.818361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.818361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.671403 (E_RNA) where: Base-Base interactions energy: -385.834 where: short stacking energy: -142.138 Base-Backbone interact. energy: -0.143 local terms energy: -133.694139 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -471.321174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.321174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.563805 (E_RNA) where: Base-Base interactions energy: -350.569 where: short stacking energy: -128.922 Base-Backbone interact. energy: -1.441 local terms energy: -125.874745 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -484.164979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.164979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.272698 (E_RNA) where: Base-Base interactions energy: -362.227 where: short stacking energy: -132.840 Base-Backbone interact. energy: 0.629 local terms energy: -129.675140 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -420.712240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.712240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.630379 (E_RNA) where: Base-Base interactions energy: -322.245 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.860 local terms energy: -108.524588 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 10.918 (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: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -613.939788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.939788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.244176 (E_RNA) where: Base-Base interactions energy: -454.554 where: short stacking energy: -179.177 Base-Backbone interact. energy: -0.157 local terms energy: -159.532853 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -49.821 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -603.634471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.634471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825326 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.206 local terms energy: -165.125225 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -584.519858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.851301 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.003 local terms energy: -152.427446 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -552.249603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.249603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.372556 (E_RNA) where: Base-Base interactions energy: -399.425 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.337 local terms energy: -152.703863 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -551.522233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.927641 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -152.333 Base-Backbone interact. energy: -0.073 local terms energy: -139.835313 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -541.466390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.647728 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -150.770 Base-Backbone interact. energy: 1.874 local terms energy: -134.110446 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -480.247050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.247050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.935805 (E_RNA) where: Base-Base interactions energy: -357.197 where: short stacking energy: -134.166 Base-Backbone interact. energy: -1.068 local terms energy: -127.671053 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -496.754239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.754239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.031437 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.040 local terms energy: -115.488179 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -468.233555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.233555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.728744 (E_RNA) where: Base-Base interactions energy: -355.522 where: short stacking energy: -134.232 Base-Backbone interact. energy: -0.296 local terms energy: -120.191659 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -425.464034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.464034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.773325 (E_RNA) where: Base-Base interactions energy: -313.467 where: short stacking energy: -119.479 Base-Backbone interact. energy: -1.623 local terms energy: -122.682944 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 12.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -610.543676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.543676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.628067 (E_RNA) where: Base-Base interactions energy: -450.012 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.280 local terms energy: -160.336044 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -51.835 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: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -598.600690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898423 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.938 local terms energy: -166.819766 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -599.647078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.647078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795003 (E_RNA) where: Base-Base interactions energy: -443.544 where: short stacking energy: -175.042 Base-Backbone interact. energy: -0.291 local terms energy: -155.960735 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -548.756418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.939436 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -151.641 Base-Backbone interact. energy: 1.916 local terms energy: -146.604247 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -37.932 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -548.842026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.842026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454204 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -153.085 Base-Backbone interact. energy: 1.172 local terms energy: -145.720298 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -40.981 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -547.580984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.892557 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.290 local terms energy: -130.080860 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -41.696 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -473.720145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.720145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.583370 (E_RNA) where: Base-Base interactions energy: -350.074 where: short stacking energy: -124.999 Base-Backbone interact. energy: 0.060 local terms energy: -138.734357 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 14.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -493.877659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.877659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.853578 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -138.164 Base-Backbone interact. energy: 0.451 local terms energy: -126.807079 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -477.436103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.436103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.176044 (E_RNA) where: Base-Base interactions energy: -361.378 where: short stacking energy: -127.912 Base-Backbone interact. energy: 0.187 local terms energy: -122.687057 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.702 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -408.359171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.359171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.598735 (E_RNA) where: Base-Base interactions energy: -299.304 where: short stacking energy: -111.678 Base-Backbone interact. energy: -1.288 local terms energy: -125.006551 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 17.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -612.042164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.042164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.564704 (E_RNA) where: Base-Base interactions energy: -445.967 where: short stacking energy: -175.405 Base-Backbone interact. energy: -0.000 local terms energy: -166.597700 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -590.169193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.558936 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.157 local terms energy: -154.548157 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -557.760672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.760672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.347985 (E_RNA) where: Base-Base interactions energy: -407.375 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.085 local terms energy: -151.495785 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -596.240061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.240061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440552 (E_RNA) where: Base-Base interactions energy: -435.259 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.002 local terms energy: -161.179383 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -49.532 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: 46 Temperature: 1.100000 Total energy: -562.497531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.327307 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -159.444 Base-Backbone interact. energy: 0.602 local terms energy: -150.610278 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -541.210018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.210018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802999 (E_RNA) where: Base-Base interactions energy: -406.940 where: short stacking energy: -148.563 Base-Backbone interact. energy: 2.132 local terms energy: -136.995335 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -41.722 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: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -513.252344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.252344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019406 (E_RNA) where: Base-Base interactions energy: -380.316 where: short stacking energy: -143.442 Base-Backbone interact. energy: 1.696 local terms energy: -135.399461 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -39.003 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -480.570688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.570688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.673396 (E_RNA) where: Base-Base interactions energy: -363.664 where: short stacking energy: -134.624 Base-Backbone interact. energy: -0.431 local terms energy: -119.578266 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -472.587810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.587810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.270381 (E_RNA) where: Base-Base interactions energy: -344.177 where: short stacking energy: -132.746 Base-Backbone interact. energy: -1.416 local terms energy: -136.241891 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 8.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -399.219427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.219427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.903332 (E_RNA) where: Base-Base interactions energy: -293.577 where: short stacking energy: -103.199 Base-Backbone interact. energy: -1.250 local terms energy: -110.076552 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 5.684 (S_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: -611.140387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.140387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.349695 (E_RNA) where: Base-Base interactions energy: -441.500 where: short stacking energy: -169.747 Base-Backbone interact. energy: -0.000 local terms energy: -169.849864 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -50.309 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -598.481060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.481060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.670668 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -164.704 Base-Backbone interact. energy: 0.292 local terms energy: -164.536649 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.190 (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: 47 Temperature: 1.000000 Total energy: -558.821603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.821603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.194197 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -157.842 Base-Backbone interact. energy: 0.822 local terms energy: -142.586269 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -585.267107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.267107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.519314 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.010 local terms energy: -164.197124 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.795 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: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -550.470948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.470948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525351 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -143.722 Base-Backbone interact. energy: -0.168 local terms energy: -141.626422 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -547.861189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.861189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.237830 (E_RNA) where: Base-Base interactions energy: -404.651 where: short stacking energy: -150.608 Base-Backbone interact. energy: 1.378 local terms energy: -144.965389 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -40.711 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: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -509.200990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.200990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.241056 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -138.280 Base-Backbone interact. energy: -0.714 local terms energy: -135.058356 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -476.628900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.628900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.536829 (E_RNA) where: Base-Base interactions energy: -351.890 where: short stacking energy: -117.117 Base-Backbone interact. energy: 2.594 local terms energy: -130.240628 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -473.515463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.515463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.662451 (E_RNA) where: Base-Base interactions energy: -351.752 where: short stacking energy: -133.631 Base-Backbone interact. energy: -0.029 local terms energy: -128.845309 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -423.740329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.740329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.040903 (E_RNA) where: Base-Base interactions energy: -326.440 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.895 local terms energy: -102.706744 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -601.555130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.555130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793447 (E_RNA) where: Base-Base interactions energy: -445.490 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.001 local terms energy: -156.302955 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -597.150318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.150318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.319298 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -169.646 Base-Backbone interact. energy: -0.003 local terms energy: -159.417702 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -592.334606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.334606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.430294 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.002 local terms energy: -148.031464 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.551 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: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -545.015307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.015307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.403708 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -154.263 Base-Backbone interact. energy: 1.236 local terms energy: -136.066887 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -39.622 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: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -555.133089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.133089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.282689 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -157.128 Base-Backbone interact. energy: 3.706 local terms energy: -138.960125 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -550.179823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.673713 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -149.017 Base-Backbone interact. energy: -0.904 local terms energy: -146.360032 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -43.177 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: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -512.217032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.217032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.409175 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -132.387 Base-Backbone interact. energy: 1.410 local terms energy: -135.745984 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -456.873363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.873363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.348919 (E_RNA) where: Base-Base interactions energy: -339.459 where: short stacking energy: -122.491 Base-Backbone interact. energy: 4.491 local terms energy: -125.978957 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -479.673422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.673422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.645164 (E_RNA) where: Base-Base interactions energy: -356.604 where: short stacking energy: -129.425 Base-Backbone interact. energy: -0.737 local terms energy: -124.304031 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 1.972 (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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -441.473184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.473184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.022448 (E_RNA) where: Base-Base interactions energy: -319.605 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.917 local terms energy: -129.501292 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 8.549 (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: 49 Temperature: 0.900000 Total energy: -615.789545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.789545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.999261 (E_RNA) where: Base-Base interactions energy: -445.571 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.001 local terms energy: -170.426623 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.747 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -596.462720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.792242 (E_RNA) where: Base-Base interactions energy: -439.530 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.001 local terms energy: -157.261199 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.894 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -586.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.068578 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.052 local terms energy: -152.160682 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -557.873203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315430 (E_RNA) where: Base-Base interactions energy: -421.531 where: short stacking energy: -155.414 Base-Backbone interact. energy: 3.768 local terms energy: -140.552316 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -41.696 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: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -541.594163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.594163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.683902 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -152.924 Base-Backbone interact. energy: 0.458 local terms energy: -139.095817 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -515.113047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.113047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.735559 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -137.210 Base-Backbone interact. energy: 0.205 local terms energy: -136.770039 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.177 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -527.899801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.899801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.771148 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -141.157 Base-Backbone interact. energy: -1.150 local terms energy: -132.290020 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -493.695867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.695867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954830 (E_RNA) where: Base-Base interactions energy: -365.902 where: short stacking energy: -138.859 Base-Backbone interact. energy: -1.957 local terms energy: -135.095008 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 9.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -460.799719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.799719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.925563 (E_RNA) where: Base-Base interactions energy: -343.488 where: short stacking energy: -125.377 Base-Backbone interact. energy: -0.004 local terms energy: -121.433829 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -432.713996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.713996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.950300 (E_RNA) where: Base-Base interactions energy: -326.888 where: short stacking energy: -123.033 Base-Backbone interact. energy: -0.729 local terms energy: -110.333429 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -609.040909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.040909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.268038 (E_RNA) where: Base-Base interactions energy: -444.734 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.000 local terms energy: -164.533588 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -608.616379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.616379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092034 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -174.738 Base-Backbone interact. energy: -0.005 local terms energy: -159.591314 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -50.860 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -587.657130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.657130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106431 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.001 local terms energy: -153.119934 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -31.827 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -569.551394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.551394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.956241 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -150.368 Base-Backbone interact. energy: 0.394 local terms energy: -152.783867 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -40.399 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -526.751905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.751905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.124088 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -138.467 Base-Backbone interact. energy: 0.784 local terms energy: -146.333272 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -35.888 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: 10 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -535.920355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.920355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567553 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -149.522 Base-Backbone interact. energy: 1.561 local terms energy: -133.401597 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -522.417250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.417250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.793740 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -145.539 Base-Backbone interact. energy: 1.396 local terms energy: -139.147723 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -492.395142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.395142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.192177 (E_RNA) where: Base-Base interactions energy: -378.017 where: short stacking energy: -141.339 Base-Backbone interact. energy: -1.125 local terms energy: -116.050504 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -39.808 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -447.731811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.731811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.361326 (E_RNA) where: Base-Base interactions energy: -343.192 where: short stacking energy: -130.832 Base-Backbone interact. energy: 0.001 local terms energy: -120.169864 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 15.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -440.883493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.883493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.897084 (E_RNA) where: Base-Base interactions energy: -332.868 where: short stacking energy: -127.488 Base-Backbone interact. energy: -2.122 local terms energy: -112.907277 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 7.014 (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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -618.543542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.543542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.621149 (E_RNA) where: Base-Base interactions energy: -441.735 where: short stacking energy: -173.424 Base-Backbone interact. energy: -0.279 local terms energy: -176.606615 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -605.612012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.612012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.760398 (E_RNA) where: Base-Base interactions energy: -434.902 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.005 local terms energy: -170.852892 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -48.675 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: 51 Temperature: 1.000000 Total energy: -584.422221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.422221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740250 (E_RNA) where: Base-Base interactions energy: -426.596 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.014 local terms energy: -159.009662 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -560.337176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.001163 (E_RNA) where: Base-Base interactions energy: -412.858 where: short stacking energy: -153.902 Base-Backbone interact. energy: 5.216 local terms energy: -153.359566 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -42.741 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -518.987054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.987054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.975013 (E_RNA) where: Base-Base interactions energy: -382.578 where: short stacking energy: -135.902 Base-Backbone interact. energy: -0.958 local terms energy: -136.438883 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -35.236 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: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -526.389216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.389216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609426 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -143.724 Base-Backbone interact. energy: -1.724 local terms energy: -139.310478 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -42.120 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: 7, replica: 10 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -520.302793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.302793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.236499 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -149.491 Base-Backbone interact. energy: 9.123 local terms energy: -143.133568 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -494.788879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.788879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674898 (E_RNA) where: Base-Base interactions energy: -370.643 where: short stacking energy: -135.728 Base-Backbone interact. energy: -1.213 local terms energy: -128.833982 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -466.341602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.341602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.208389 (E_RNA) where: Base-Base interactions energy: -343.271 where: short stacking energy: -132.070 Base-Backbone interact. energy: -0.477 local terms energy: -129.460629 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 6.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -446.385678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.385678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.646658 (E_RNA) where: Base-Base interactions energy: -336.591 where: short stacking energy: -129.987 Base-Backbone interact. energy: -1.350 local terms energy: -116.705687 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 8.261 (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: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -604.670336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.670336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.704744 (E_RNA) where: Base-Base interactions energy: -447.081 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.001 local terms energy: -157.622818 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -605.100701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580201 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -170.202 Base-Backbone interact. energy: -0.591 local terms energy: -164.972294 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -52.446 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -574.760202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519950 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -159.121 Base-Backbone interact. energy: 0.038 local terms energy: -149.972614 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -42.428 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -582.929005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.929005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.594328 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -161.243 Base-Backbone interact. energy: 0.952 local terms energy: -156.184485 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -518.771869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.771869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.943035 (E_RNA) where: Base-Base interactions energy: -381.177 where: short stacking energy: -141.686 Base-Backbone interact. energy: 2.451 local terms energy: -141.217071 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -38.501 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: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -539.052479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.052479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.685526 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -152.848 Base-Backbone interact. energy: 1.030 local terms energy: -137.141304 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -40.186 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -493.412800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.412800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.662497 (E_RNA) where: Base-Base interactions energy: -364.200 where: short stacking energy: -137.746 Base-Backbone interact. energy: -1.308 local terms energy: -133.786177 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -510.661499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.661499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.947022 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -139.276 Base-Backbone interact. energy: 4.115 local terms energy: -135.622728 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -447.445788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.445788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.737158 (E_RNA) where: Base-Base interactions energy: -350.842 where: short stacking energy: -130.515 Base-Backbone interact. energy: -1.070 local terms energy: -101.825216 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -5.543 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 6.291 (S_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: 52 Temperature: 1.350000 Total energy: -455.016225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.016225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.248953 (E_RNA) where: Base-Base interactions energy: -335.020 where: short stacking energy: -125.644 Base-Backbone interact. energy: -0.736 local terms energy: -125.493059 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -34.781 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -604.052565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.052565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335062 (E_RNA) where: Base-Base interactions energy: -447.037 where: short stacking energy: -174.479 Base-Backbone interact. energy: -0.001 local terms energy: -157.315643 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.282 (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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -599.285743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.285743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.524380 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.001 local terms energy: -162.726596 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -563.882757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.253680 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -158.725 Base-Backbone interact. energy: 0.021 local terms energy: -149.803170 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -39.980 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -583.232083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.232083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.764080 (E_RNA) where: Base-Base interactions energy: -427.445 where: short stacking energy: -165.107 Base-Backbone interact. energy: -1.192 local terms energy: -156.525043 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -34.884 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -529.158720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.158720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.866497 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -142.885 Base-Backbone interact. energy: -0.196 local terms energy: -138.019672 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -518.438861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.030941 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.797 local terms energy: -134.869033 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -514.716018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.716018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.279100 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -142.387 Base-Backbone interact. energy: 1.452 local terms energy: -131.546011 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -479.161475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.161475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.523209 (E_RNA) where: Base-Base interactions energy: -360.759 where: short stacking energy: -137.176 Base-Backbone interact. energy: -1.998 local terms energy: -122.765888 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -36.350 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -495.785361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.785361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.104252 (E_RNA) where: Base-Base interactions energy: -367.565 where: short stacking energy: -126.339 Base-Backbone interact. energy: 1.541 local terms energy: -130.080224 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -36.564 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: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -448.594359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.594359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.297632 (E_RNA) where: Base-Base interactions energy: -348.220 where: short stacking energy: -120.094 Base-Backbone interact. energy: 0.258 local terms energy: -106.335165 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 5.703 (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: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -612.906695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.906695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.962564 (E_RNA) where: Base-Base interactions energy: -450.308 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.004 local terms energy: -162.651253 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -600.941607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.941607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.176844 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.122 local terms energy: -163.497135 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -569.686572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810646 (E_RNA) where: Base-Base interactions energy: -417.795 where: short stacking energy: -156.188 Base-Backbone interact. energy: 0.129 local terms energy: -152.143822 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -583.131167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.131167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332648 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.004 local terms energy: -152.754452 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -547.933375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.933375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685853 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -152.552 Base-Backbone interact. energy: 3.607 local terms energy: -146.339592 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -535.339346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.522588 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.497 local terms energy: -121.051038 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -507.852738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.852738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.585041 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -147.361 Base-Backbone interact. energy: -1.109 local terms energy: -125.131578 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -477.862014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.862014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.198211 (E_RNA) where: Base-Base interactions energy: -364.110 where: short stacking energy: -134.919 Base-Backbone interact. energy: -0.314 local terms energy: -118.774761 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -495.473920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.473920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.065263 (E_RNA) where: Base-Base interactions energy: -367.322 where: short stacking energy: -133.626 Base-Backbone interact. energy: 0.974 local terms energy: -129.717027 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -458.987342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.987342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.626355 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.448 local terms energy: -118.150252 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -609.068049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.207302 (E_RNA) where: Base-Base interactions energy: -445.104 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -164.102565 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -49.988 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: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -605.568496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.858714 (E_RNA) where: Base-Base interactions energy: -437.893 where: short stacking energy: -169.645 Base-Backbone interact. energy: -0.290 local terms energy: -167.675930 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -50.543 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: 55 Temperature: 1.000000 Total energy: -561.334704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.334704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.578698 (E_RNA) where: Base-Base interactions energy: -409.204 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.985 local terms energy: -151.389755 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -44.368 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: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -590.635983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.753536 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -167.574 Base-Backbone interact. energy: -0.023 local terms energy: -161.073681 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -552.967751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.967751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.527692 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.057 local terms energy: -143.333586 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -552.662993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.662993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.373237 (E_RNA) where: Base-Base interactions energy: -410.425 where: short stacking energy: -152.809 Base-Backbone interact. energy: -0.946 local terms energy: -142.002724 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -504.766876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.766876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.159609 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -132.256 Base-Backbone interact. energy: -1.679 local terms energy: -136.720884 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -519.495906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.495906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.691286 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -140.170 Base-Backbone interact. energy: 5.046 local terms energy: -130.640138 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -450.744083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.744083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.983332 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -125.255 Base-Backbone interact. energy: -1.553 local terms energy: -115.147741 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 5.239 (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: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -472.802975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.802975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.493890 (E_RNA) where: Base-Base interactions energy: -353.102 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.544 local terms energy: -123.848470 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 4.691 (S_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: -609.906506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.906506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.072198 (E_RNA) where: Base-Base interactions energy: -446.883 where: short stacking energy: -169.751 Base-Backbone interact. energy: -0.002 local terms energy: -163.187000 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -51.479 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: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -606.171778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.171778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283009 (E_RNA) where: Base-Base interactions energy: -436.450 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.576 local terms energy: -169.257061 where: bonds (distance) C4'-P energy: -30.687 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -50.468 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: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -590.783637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.833678 (E_RNA) where: Base-Base interactions energy: -433.906 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.013 local terms energy: -156.914528 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -47.638 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -566.123502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.123502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855113 (E_RNA) where: Base-Base interactions energy: -416.009 where: short stacking energy: -153.337 Base-Backbone interact. energy: 2.202 local terms energy: -153.047518 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -550.667842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.667842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.812576 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -149.287 Base-Backbone interact. energy: -0.217 local terms energy: -137.994497 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -39.469 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -515.850717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.850717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.515703 (E_RNA) where: Base-Base interactions energy: -385.462 where: short stacking energy: -143.276 Base-Backbone interact. energy: 4.120 local terms energy: -135.172943 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -541.533607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.533607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.179401 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -148.469 Base-Backbone interact. energy: 4.522 local terms energy: -140.220057 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -43.541 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -489.302330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.302330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.097858 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -131.189 Base-Backbone interact. energy: -1.237 local terms energy: -119.245236 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 3.796 (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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -438.517555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.517555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.316551 (E_RNA) where: Base-Base interactions energy: -324.516 where: short stacking energy: -123.562 Base-Backbone interact. energy: 3.477 local terms energy: -125.277485 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 7.799 (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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -462.124291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.124291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.927594 (E_RNA) where: Base-Base interactions energy: -353.651 where: short stacking energy: -126.526 Base-Backbone interact. energy: -0.236 local terms energy: -112.040886 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 3.803 (S_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: -620.587916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.587916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.655795 (E_RNA) where: Base-Base interactions energy: -457.079 where: short stacking energy: -178.489 Base-Backbone interact. energy: -0.042 local terms energy: -163.534737 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -52.845 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -595.190880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.190880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361521 (E_RNA) where: Base-Base interactions energy: -440.465 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.025 local terms energy: -155.360504 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -597.054178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.235196 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -172.361 Base-Backbone interact. energy: -0.000 local terms energy: -155.354855 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.754 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: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -561.232255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.232255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.468704 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -153.210 Base-Backbone interact. energy: 0.442 local terms energy: -133.932904 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -560.406996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.711927 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.071 local terms energy: -142.813406 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -41.374 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -543.623570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.975670 (E_RNA) where: Base-Base interactions energy: -398.991 where: short stacking energy: -145.706 Base-Backbone interact. energy: 0.873 local terms energy: -147.035276 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -513.011549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.011549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661365 (E_RNA) where: Base-Base interactions energy: -378.108 where: short stacking energy: -141.001 Base-Backbone interact. energy: -0.023 local terms energy: -136.530351 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -491.463721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.463721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.537887 (E_RNA) where: Base-Base interactions energy: -377.832 where: short stacking energy: -135.927 Base-Backbone interact. energy: -0.381 local terms energy: -120.324281 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 7.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -449.276452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.276452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.174116 (E_RNA) where: Base-Base interactions energy: -337.079 where: short stacking energy: -125.147 Base-Backbone interact. energy: -0.804 local terms energy: -123.290953 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 11.898 (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: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -491.113915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.113915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.896085 (E_RNA) where: Base-Base interactions energy: -371.378 where: short stacking energy: -135.877 Base-Backbone interact. energy: -0.349 local terms energy: -121.169049 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -597.936574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.936574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.102910 (E_RNA) where: Base-Base interactions energy: -438.099 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.044 local terms energy: -159.960421 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -605.993221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.993221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205284 (E_RNA) where: Base-Base interactions energy: -434.872 where: short stacking energy: -160.548 Base-Backbone interact. energy: -0.239 local terms energy: -171.094315 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -602.033642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260674 (E_RNA) where: Base-Base interactions energy: -437.310 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.000 local terms energy: -164.950658 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -52.429 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: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -551.090746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.657318 (E_RNA) where: Base-Base interactions energy: -412.343 where: short stacking energy: -150.643 Base-Backbone interact. energy: -1.455 local terms energy: -137.859072 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -552.861183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.861183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.271088 (E_RNA) where: Base-Base interactions energy: -410.301 where: short stacking energy: -155.287 Base-Backbone interact. energy: 1.462 local terms energy: -144.572026 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -543.532823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.532823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.829767 (E_RNA) where: Base-Base interactions energy: -400.996 where: short stacking energy: -150.707 Base-Backbone interact. energy: -1.757 local terms energy: -141.077011 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -503.707102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.707102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.669849 (E_RNA) where: Base-Base interactions energy: -379.108 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.368 local terms energy: -125.193401 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -10.183 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -40.596 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -483.965171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.965171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.567109 (E_RNA) where: Base-Base interactions energy: -366.517 where: short stacking energy: -139.729 Base-Backbone interact. energy: -0.633 local terms energy: -121.280332 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -506.359622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.359622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.043325 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -140.079 Base-Backbone interact. energy: 0.881 local terms energy: -126.236040 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -438.033019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.033019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014124 (E_RNA) where: Base-Base interactions energy: -326.588 where: short stacking energy: -121.836 Base-Backbone interact. energy: -0.775 local terms energy: -120.651220 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 9.981 (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: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.311758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.689579 (E_RNA) where: Base-Base interactions energy: -442.513 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.001 local terms energy: -154.936772 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -600.714090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.714090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996553 (E_RNA) where: Base-Base interactions energy: -447.256 where: short stacking energy: -170.646 Base-Backbone interact. energy: -0.001 local terms energy: -153.739692 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -614.396195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.396195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.694820 (E_RNA) where: Base-Base interactions energy: -445.102 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.122 local terms energy: -169.470502 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.149 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: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -558.362220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.853710 (E_RNA) where: Base-Base interactions energy: -411.281 where: short stacking energy: -152.655 Base-Backbone interact. energy: -0.346 local terms energy: -147.227493 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -549.328705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.781648 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -144.801 Base-Backbone interact. energy: 2.884 local terms energy: -148.616401 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -547.767582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.767582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.961500 (E_RNA) where: Base-Base interactions energy: -406.042 where: short stacking energy: -147.594 Base-Backbone interact. energy: 1.177 local terms energy: -144.096460 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -508.411064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.411064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.350275 (E_RNA) where: Base-Base interactions energy: -374.190 where: short stacking energy: -134.767 Base-Backbone interact. energy: -0.779 local terms energy: -135.381502 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -480.568401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.568401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.193101 (E_RNA) where: Base-Base interactions energy: -361.964 where: short stacking energy: -132.232 Base-Backbone interact. energy: -0.158 local terms energy: -128.070829 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 9.625 (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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -487.925010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.925010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.098262 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -131.478 Base-Backbone interact. energy: 1.204 local terms energy: -131.289460 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 3.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -461.465824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.465824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.264788 (E_RNA) where: Base-Base interactions energy: -347.267 where: short stacking energy: -127.522 Base-Backbone interact. energy: -1.789 local terms energy: -119.208859 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 6.799 (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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -609.204281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.204281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.317506 (E_RNA) where: Base-Base interactions energy: -447.744 where: short stacking energy: -171.316 Base-Backbone interact. energy: -0.004 local terms energy: -161.569486 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -48.171 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -599.999892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.304205 (E_RNA) where: Base-Base interactions energy: -439.975 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.065 local terms energy: -160.263460 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -48.883 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: 60 Temperature: 1.000000 Total energy: -600.810568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.897960 (E_RNA) where: Base-Base interactions energy: -442.990 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.001 local terms energy: -157.906808 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -557.357358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.533689 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.826 local terms energy: -137.350720 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -544.941390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.500359 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -153.725 Base-Backbone interact. energy: 1.544 local terms energy: -142.188178 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -540.516333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.516333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.928514 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -148.090 Base-Backbone interact. energy: 2.194 local terms energy: -145.283591 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -40.650 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: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -489.284030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.284030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.933655 (E_RNA) where: Base-Base interactions energy: -361.385 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.687 local terms energy: -134.861863 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -508.082193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.082193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.999558 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -139.817 Base-Backbone interact. energy: 3.156 local terms energy: -134.670738 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -479.781251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.781251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.570255 (E_RNA) where: Base-Base interactions energy: -363.138 where: short stacking energy: -136.219 Base-Backbone interact. energy: -1.541 local terms energy: -118.891027 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -478.665282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.665282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607803 (E_RNA) where: Base-Base interactions energy: -360.491 where: short stacking energy: -132.404 Base-Backbone interact. energy: 0.849 local terms energy: -120.965571 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -37.553 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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -605.733342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.799029 (E_RNA) where: Base-Base interactions energy: -440.221 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.281 local terms energy: -165.296656 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -605.753705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.753705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037733 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.122 local terms energy: -163.024132 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -588.788558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.895217 (E_RNA) where: Base-Base interactions energy: -435.832 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.059 local terms energy: -153.004534 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -48.693 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: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -563.663924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.663924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953563 (E_RNA) where: Base-Base interactions energy: -418.794 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.647 local terms energy: -144.512823 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -41.942 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: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -558.037261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.037261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227975 (E_RNA) where: Base-Base interactions energy: -416.755 where: short stacking energy: -155.949 Base-Backbone interact. energy: 1.818 local terms energy: -143.387921 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -543.721117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.505363 (E_RNA) where: Base-Base interactions energy: -404.257 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.706 local terms energy: -139.542225 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -41.687 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: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -493.399567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.399567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.261167 (E_RNA) where: Base-Base interactions energy: -366.727 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.967 local terms energy: -132.361214 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -503.088252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.088252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.357666 (E_RNA) where: Base-Base interactions energy: -365.335 where: short stacking energy: -136.377 Base-Backbone interact. energy: 0.332 local terms energy: -140.354484 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -36.486 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: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -474.925877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.925877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.184263 (E_RNA) where: Base-Base interactions energy: -347.431 where: short stacking energy: -127.304 Base-Backbone interact. energy: -1.412 local terms energy: -129.342158 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 3.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -461.687723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.687723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570344 (E_RNA) where: Base-Base interactions energy: -345.195 where: short stacking energy: -125.650 Base-Backbone interact. energy: -0.309 local terms energy: -120.067089 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 3.883 (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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -610.909653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.909653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.051664 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.001 local terms energy: -167.260127 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -35.356 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -52.653 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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -600.211386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.211386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470237 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.001 local terms energy: -170.060131 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -51.093 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: 62 Temperature: 1.000000 Total energy: -592.073743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.073743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.156875 (E_RNA) where: Base-Base interactions energy: -434.104 where: short stacking energy: -161.410 Base-Backbone interact. energy: -0.007 local terms energy: -158.046405 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -572.231416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.231416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.456598 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -157.989 Base-Backbone interact. energy: 3.037 local terms energy: -146.726914 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -39.547 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -549.560826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.560826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.808943 (E_RNA) where: Base-Base interactions energy: -411.293 where: short stacking energy: -148.277 Base-Backbone interact. energy: 1.288 local terms energy: -139.803424 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -552.252856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.252856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.722736 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.019 local terms energy: -148.567146 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -505.400061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.400061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.282721 (E_RNA) where: Base-Base interactions energy: -379.413 where: short stacking energy: -135.509 Base-Backbone interact. energy: 0.703 local terms energy: -127.572650 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -470.016651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.016651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.845435 (E_RNA) where: Base-Base interactions energy: -338.753 where: short stacking energy: -123.503 Base-Backbone interact. energy: -0.320 local terms energy: -135.772499 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -34.395 Dist. restrs. and SS energy: 4.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -488.459972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.459972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126907 (E_RNA) where: Base-Base interactions energy: -358.291 where: short stacking energy: -136.297 Base-Backbone interact. energy: -0.978 local terms energy: -134.857306 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -478.677159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.677159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.815728 (E_RNA) where: Base-Base interactions energy: -348.263 where: short stacking energy: -128.023 Base-Backbone interact. energy: 1.043 local terms energy: -134.596511 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -606.570442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.570442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.887728 (E_RNA) where: Base-Base interactions energy: -446.689 where: short stacking energy: -171.539 Base-Backbone interact. energy: -0.006 local terms energy: -160.192589 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -590.853934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242395 (E_RNA) where: Base-Base interactions energy: -435.737 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.010 local terms energy: -156.245903 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -601.786473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.786473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819298 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.000 local terms energy: -166.151383 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -571.111210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.111210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522610 (E_RNA) where: Base-Base interactions energy: -420.852 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.121 local terms energy: -150.549677 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -558.669494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.669494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.163754 (E_RNA) where: Base-Base interactions energy: -411.808 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.188 local terms energy: -147.168049 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -41.734 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: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -541.170506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.547373 (E_RNA) where: Base-Base interactions energy: -407.079 where: short stacking energy: -154.466 Base-Backbone interact. energy: 1.075 local terms energy: -138.792627 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -514.223359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.223359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963885 (E_RNA) where: Base-Base interactions energy: -390.095 where: short stacking energy: -145.114 Base-Backbone interact. energy: -0.772 local terms energy: -124.096238 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -480.498700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.498700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.175697 (E_RNA) where: Base-Base interactions energy: -354.107 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.791 local terms energy: -136.277812 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 10.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -486.008442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.008442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.162197 (E_RNA) where: Base-Base interactions energy: -368.121 where: short stacking energy: -131.490 Base-Backbone interact. energy: -0.650 local terms energy: -123.391093 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -475.315821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.510619 (E_RNA) where: Base-Base interactions energy: -349.423 where: short stacking energy: -125.164 Base-Backbone interact. energy: 1.107 local terms energy: -129.194627 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -599.444416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.444416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533874 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.004 local terms energy: -155.083144 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -596.223263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.477203 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.001 local terms energy: -161.058955 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -597.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.577981 (E_RNA) where: Base-Base interactions energy: -440.500 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.000 local terms energy: -157.077454 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -557.941874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.941874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.290654 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -154.282 Base-Backbone interact. energy: 0.667 local terms energy: -148.797304 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -40.303 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -555.005448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.005448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285221 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -149.138 Base-Backbone interact. energy: 0.974 local terms energy: -151.377855 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -33.397 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -545.488452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.488452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.858495 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -150.048 Base-Backbone interact. energy: 3.686 local terms energy: -140.636131 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -42.531 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: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -494.814937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.814937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.450106 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -136.543 Base-Backbone interact. energy: -0.749 local terms energy: -134.161168 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -515.737503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.737503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.350276 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -145.233 Base-Backbone interact. energy: 2.973 local terms energy: -125.364669 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -499.975712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.975712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.772534 (E_RNA) where: Base-Base interactions energy: -370.569 where: short stacking energy: -137.731 Base-Backbone interact. energy: -0.617 local terms energy: -130.586063 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -35.369 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: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -483.289786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.289786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.894800 (E_RNA) where: Base-Base interactions energy: -355.607 where: short stacking energy: -135.995 Base-Backbone interact. energy: -0.760 local terms energy: -132.527013 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -596.835557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.835557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.035707 (E_RNA) where: Base-Base interactions energy: -434.728 where: short stacking energy: -162.798 Base-Backbone interact. energy: -0.537 local terms energy: -163.438448 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -600.544682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.544682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.110612 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.468 local terms energy: -165.709063 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -600.177037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.177037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418343 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.002 local terms energy: -158.364917 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -560.945857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.945857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.343126 (E_RNA) where: Base-Base interactions energy: -424.793 where: short stacking energy: -155.413 Base-Backbone interact. energy: 0.662 local terms energy: -137.212009 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -41.895 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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -555.380570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584940 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -150.101 Base-Backbone interact. energy: 2.689 local terms energy: -144.000204 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -557.561535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.561535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.135093 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -152.909 Base-Backbone interact. energy: 0.306 local terms energy: -144.602998 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -40.726 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -478.959670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.959670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.323219 (E_RNA) where: Base-Base interactions energy: -360.328 where: short stacking energy: -130.128 Base-Backbone interact. energy: -1.804 local terms energy: -121.191177 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -516.070291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.070291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.720987 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -137.309 Base-Backbone interact. energy: 4.331 local terms energy: -136.400770 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -38.841 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -497.178886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.178886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.558626 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -133.399 Base-Backbone interact. energy: 0.144 local terms energy: -127.925668 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -37.858 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: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -465.185824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.185824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.137729 (E_RNA) where: Base-Base interactions energy: -363.949 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.473 local terms energy: -104.716184 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -39.571 Dist. restrs. and SS energy: 3.952 (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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -612.392305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.392305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.438913 (E_RNA) where: Base-Base interactions energy: -448.994 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.000 local terms energy: -163.444815 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -595.292040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.579841 (E_RNA) where: Base-Base interactions energy: -437.939 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.599 local terms energy: -157.649488 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -595.966825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.966825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029630 (E_RNA) where: Base-Base interactions energy: -438.770 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.001 local terms energy: -157.259284 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -560.226213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.031481 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -156.274 Base-Backbone interact. energy: 1.467 local terms energy: -155.000813 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -42.866 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: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -557.467739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.467739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048248 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -158.031 Base-Backbone interact. energy: 0.733 local terms energy: -153.335857 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -42.601 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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -539.379321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.379321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.620859 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -141.970 Base-Backbone interact. energy: 0.591 local terms energy: -143.773387 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -43.020 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -524.551598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.551598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.368655 (E_RNA) where: Base-Base interactions energy: -387.521 where: short stacking energy: -146.125 Base-Backbone interact. energy: 0.664 local terms energy: -138.511824 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -462.941463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.941463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.519111 (E_RNA) where: Base-Base interactions energy: -351.487 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.443 local terms energy: -118.589052 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 7.578 (S_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: -497.477250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.477250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.606380 (E_RNA) where: Base-Base interactions energy: -369.296 where: short stacking energy: -139.019 Base-Backbone interact. energy: -1.519 local terms energy: -129.791787 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -35.973 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: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -449.266438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.266438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.391248 (E_RNA) where: Base-Base interactions energy: -327.840 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.051 local terms energy: -124.500429 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -35.715 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -612.337670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.337670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.540283 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.001 local terms energy: -166.151963 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -52.315 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -594.526594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.717153 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.289 local terms energy: -148.440884 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -591.629617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.629617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963795 (E_RNA) where: Base-Base interactions energy: -442.520 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.001 local terms energy: -152.587583 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -567.124718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.579980 (E_RNA) where: Base-Base interactions energy: -428.477 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.306 local terms energy: -138.796075 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -40.345 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -554.835583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.835583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.185834 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -160.829 Base-Backbone interact. energy: 2.337 local terms energy: -131.227205 where: bonds (distance) C4'-P energy: -9.055 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -44.440 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -528.074259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.074259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.627149 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.292 local terms energy: -135.800521 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -35.288 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -548.514589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.035318 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -154.557 Base-Backbone interact. energy: 3.040 local terms energy: -145.335481 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -514.239947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.239947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.618073 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -143.581 Base-Backbone interact. energy: 0.781 local terms energy: -133.820510 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -450.666382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.666382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.946470 (E_RNA) where: Base-Base interactions energy: -334.722 where: short stacking energy: -117.854 Base-Backbone interact. energy: -1.212 local terms energy: -126.017003 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 11.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -454.540428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.540428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.444469 (E_RNA) where: Base-Base interactions energy: -334.889 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.453 local terms energy: -122.102524 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -606.454011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.454011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.707679 (E_RNA) where: Base-Base interactions energy: -445.595 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.004 local terms energy: -161.108914 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -608.721825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.721825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.030189 (E_RNA) where: Base-Base interactions energy: -440.302 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.157 local terms energy: -168.570771 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -48.679 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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -566.579441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.579441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678858 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -153.812 Base-Backbone interact. energy: 0.085 local terms energy: -153.321577 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -584.035064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.562890 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -162.385 Base-Backbone interact. energy: -0.576 local terms energy: -158.751634 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -558.275639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.275639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.899658 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.052 local terms energy: -153.032355 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -42.665 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: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -546.024075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.024075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.443589 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -147.956 Base-Backbone interact. energy: 0.130 local terms energy: -144.338488 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -521.923255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.923255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216517 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.463 local terms energy: -126.467636 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -528.453561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.453561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.176835 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -140.110 Base-Backbone interact. energy: 1.897 local terms energy: -139.746278 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -40.559 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -438.720489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.720489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.306347 (E_RNA) where: Base-Base interactions energy: -324.031 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.828 local terms energy: -125.886725 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 10.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -451.052558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.052558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.062440 (E_RNA) where: Base-Base interactions energy: -331.536 where: short stacking energy: -129.821 Base-Backbone interact. energy: 0.937 local terms energy: -127.463461 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 7.010 (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: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -607.032840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.032840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.169865 (E_RNA) where: Base-Base interactions energy: -451.629 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.001 local terms energy: -155.539418 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.598 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: 69 Temperature: 0.950000 Total energy: -610.548775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.656187 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.243 local terms energy: -165.448260 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.835 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -580.866017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.231293 (E_RNA) where: Base-Base interactions energy: -422.653 where: short stacking energy: -151.868 Base-Backbone interact. energy: 1.200 local terms energy: -159.777975 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -42.298 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -564.076015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674731 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -150.037 Base-Backbone interact. energy: 1.188 local terms energy: -149.369727 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -577.784061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031143 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.002 local terms energy: -144.836128 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -529.915760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.301001 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -150.091 Base-Backbone interact. energy: 0.836 local terms energy: -130.353892 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.747 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: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -531.838710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.838710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.070216 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -141.014 Base-Backbone interact. energy: 0.703 local terms energy: -146.773611 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -525.275295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.275295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.622436 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -143.409 Base-Backbone interact. energy: 1.802 local terms energy: -143.736534 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -449.928173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.928173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.740747 (E_RNA) where: Base-Base interactions energy: -345.093 where: short stacking energy: -131.480 Base-Backbone interact. energy: -0.923 local terms energy: -110.945505 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -467.061633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.061633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.884346 (E_RNA) where: Base-Base interactions energy: -348.008 where: short stacking energy: -128.643 Base-Backbone interact. energy: 1.184 local terms energy: -130.059867 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 9.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -608.210414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.210414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.378978 (E_RNA) where: Base-Base interactions energy: -449.604 where: short stacking energy: -174.322 Base-Backbone interact. energy: -0.122 local terms energy: -158.653137 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.812 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -599.226548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.226548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.656904 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.401 local terms energy: -165.999528 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -47.619 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -566.695095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.695095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.046857 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -155.553 Base-Backbone interact. energy: 0.993 local terms energy: -147.676381 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -42.065 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -559.449918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.400435 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.298 local terms energy: -152.614049 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -42.248 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: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -541.127821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.127821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534827 (E_RNA) where: Base-Base interactions energy: -400.887 where: short stacking energy: -149.087 Base-Backbone interact. energy: 0.218 local terms energy: -140.865781 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -38.612 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -570.214919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.214919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.728926 (E_RNA) where: Base-Base interactions energy: -423.026 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.014 local terms energy: -147.688701 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.060 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -526.459404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.459404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.181424 (E_RNA) where: Base-Base interactions energy: -382.737 where: short stacking energy: -133.785 Base-Backbone interact. energy: 0.294 local terms energy: -144.738867 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -540.782223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.782223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233009 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -150.307 Base-Backbone interact. energy: 0.073 local terms energy: -143.061256 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -470.800990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.800990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.730598 (E_RNA) where: Base-Base interactions energy: -351.081 where: short stacking energy: -129.029 Base-Backbone interact. energy: -1.477 local terms energy: -131.172544 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 12.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -432.571944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.571944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.616511 (E_RNA) where: Base-Base interactions energy: -323.165 where: short stacking energy: -121.559 Base-Backbone interact. energy: -0.266 local terms energy: -116.185231 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -605.012859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321083 (E_RNA) where: Base-Base interactions energy: -446.541 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.001 local terms energy: -158.778942 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.509 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -603.881595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982043 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.156 local terms energy: -156.991490 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -566.453903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.453903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.803630 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -151.261 Base-Backbone interact. energy: 0.267 local terms energy: -156.937790 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -542.964453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.964453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.650527 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -143.931 Base-Backbone interact. energy: -0.602 local terms energy: -149.537798 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -38.467 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: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -550.687435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.481821 (E_RNA) where: Base-Base interactions energy: -409.296 where: short stacking energy: -152.255 Base-Backbone interact. energy: 0.334 local terms energy: -142.520168 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -38.931 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -568.072801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.364039 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -155.815 Base-Backbone interact. energy: -0.049 local terms energy: -152.410209 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -523.895770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.895770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.092379 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.321 local terms energy: -143.350212 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -536.144881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.713501 (E_RNA) where: Base-Base interactions energy: -395.491 where: short stacking energy: -146.518 Base-Backbone interact. energy: -0.246 local terms energy: -141.798500 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -479.859437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.859437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.793825 (E_RNA) where: Base-Base interactions energy: -364.666 where: short stacking energy: -140.690 Base-Backbone interact. energy: -0.360 local terms energy: -121.767584 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 6.934 (S_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: 71 Temperature: 1.350000 Total energy: -434.215068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.215068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.415661 (E_RNA) where: Base-Base interactions energy: -330.221 where: short stacking energy: -126.254 Base-Backbone interact. energy: 0.200 local terms energy: -109.395408 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -602.122622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.122622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.548690 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -166.936 Base-Backbone interact. energy: -0.004 local terms energy: -160.278078 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.851 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: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -606.799431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.799431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.886994 (E_RNA) where: Base-Base interactions energy: -446.127 where: short stacking energy: -172.930 Base-Backbone interact. energy: -0.002 local terms energy: -160.757896 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.419 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -571.076590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.076590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.512241 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.519 local terms energy: -154.316765 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -40.696 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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -545.261811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833807 (E_RNA) where: Base-Base interactions energy: -394.776 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.437 local terms energy: -150.620888 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -40.446 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -552.262242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.726407 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -150.801 Base-Backbone interact. energy: 2.025 local terms energy: -144.250507 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -40.145 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -566.717098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032390 (E_RNA) where: Base-Base interactions energy: -415.259 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.013 local terms energy: -151.760739 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -556.179170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.179170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.622810 (E_RNA) where: Base-Base interactions energy: -409.434 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.329 local terms energy: -146.859172 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -508.397970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.397970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.134191 (E_RNA) where: Base-Base interactions energy: -386.997 where: short stacking energy: -133.945 Base-Backbone interact. energy: -0.816 local terms energy: -121.320761 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -36.487 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: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -468.896237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.896237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.462557 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -140.357 Base-Backbone interact. energy: -0.516 local terms energy: -113.520992 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -425.406483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.406483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.086402 (E_RNA) where: Base-Base interactions energy: -317.445 where: short stacking energy: -112.522 Base-Backbone interact. energy: -0.634 local terms energy: -116.008147 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 8.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -610.963319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.963319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.141808 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.003 local terms energy: -165.241384 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -592.527616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.784022 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.002 local terms energy: -150.412902 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.856 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -570.690122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.240442 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -154.505 Base-Backbone interact. energy: 0.257 local terms energy: -154.169705 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -42.212 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -545.114903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477806 (E_RNA) where: Base-Base interactions energy: -413.740 where: short stacking energy: -152.264 Base-Backbone interact. energy: 0.238 local terms energy: -131.975317 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -544.687799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.687799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.758847 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.233 local terms energy: -137.033809 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -38.403 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: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -555.909529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.909529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.013890 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.870 local terms energy: -144.365318 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -573.874836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.021977 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -162.615 Base-Backbone interact. energy: -0.007 local terms energy: -151.121100 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -513.315404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.315404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.792827 (E_RNA) where: Base-Base interactions energy: -370.882 where: short stacking energy: -134.218 Base-Backbone interact. energy: -0.939 local terms energy: -141.972141 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -38.095 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: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -491.657477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.657477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.874585 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -138.182 Base-Backbone interact. energy: 0.991 local terms energy: -125.958765 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -441.775126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.775126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.579213 (E_RNA) where: Base-Base interactions energy: -326.767 where: short stacking energy: -114.514 Base-Backbone interact. energy: -1.136 local terms energy: -121.676725 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -32.251 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -597.238545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.238545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.418566 (E_RNA) where: Base-Base interactions energy: -440.791 where: short stacking energy: -169.056 Base-Backbone interact. energy: -0.001 local terms energy: -156.626957 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.807 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -607.969605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.969605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.116013 (E_RNA) where: Base-Base interactions energy: -444.194 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.002 local terms energy: -163.919960 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -50.673 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: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -560.876026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.492161 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -154.740 Base-Backbone interact. energy: 6.429 local terms energy: -154.149669 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -41.205 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: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -558.929687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.929687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.703488 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -151.256 Base-Backbone interact. energy: 3.080 local terms energy: -146.329012 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -549.937565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.937565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175490 (E_RNA) where: Base-Base interactions energy: -406.214 where: short stacking energy: -155.110 Base-Backbone interact. energy: 1.495 local terms energy: -146.080942 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -521.829602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.655642 (E_RNA) where: Base-Base interactions energy: -388.097 where: short stacking energy: -143.039 Base-Backbone interact. energy: 0.302 local terms energy: -134.860553 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -576.154589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.154589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663045 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.004 local terms energy: -156.809504 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -500.791940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.791940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.723062 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.548 local terms energy: -131.619487 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -35.445 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -473.617545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.617545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.543747 (E_RNA) where: Base-Base interactions energy: -356.847 where: short stacking energy: -126.291 Base-Backbone interact. energy: 0.240 local terms energy: -117.936564 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -40.977 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: 74 Temperature: 1.350000 Total energy: -446.906773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.906773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.037696 (E_RNA) where: Base-Base interactions energy: -340.561 where: short stacking energy: -133.117 Base-Backbone interact. energy: -0.469 local terms energy: -116.007727 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -599.707506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.707506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.942902 (E_RNA) where: Base-Base interactions energy: -440.008 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.001 local terms energy: -159.934243 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -47.634 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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -611.394280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.394280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.694970 (E_RNA) where: Base-Base interactions energy: -442.672 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -169.022416 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -50.475 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -559.192289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.192289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.695351 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -151.667 Base-Backbone interact. energy: 3.907 local terms energy: -150.187199 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -40.918 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: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -556.730340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.730340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.718820 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -151.774 Base-Backbone interact. energy: -0.172 local terms energy: -148.443614 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -42.224 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: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -551.566707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.566707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320174 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -154.626 Base-Backbone interact. energy: 0.163 local terms energy: -142.972160 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -578.306165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.306165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.579903 (E_RNA) where: Base-Base interactions energy: -418.357 where: short stacking energy: -156.152 Base-Backbone interact. energy: -0.241 local terms energy: -159.981542 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -515.954628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.954628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.730332 (E_RNA) where: Base-Base interactions energy: -383.670 where: short stacking energy: -137.258 Base-Backbone interact. energy: 0.887 local terms energy: -133.946996 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -38.660 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -499.426828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.426828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660029 (E_RNA) where: Base-Base interactions energy: -372.209 where: short stacking energy: -139.285 Base-Backbone interact. energy: -0.470 local terms energy: -130.980784 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -482.091706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.091706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.651104 (E_RNA) where: Base-Base interactions energy: -334.569 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.906 local terms energy: -149.175769 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -457.311199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.311199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.637461 (E_RNA) where: Base-Base interactions energy: -335.462 where: short stacking energy: -126.273 Base-Backbone interact. energy: 0.583 local terms energy: -129.758170 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 7.326 (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: 76 Temperature: 0.900000 Total energy: -615.707745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.707745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.096955 (E_RNA) where: Base-Base interactions energy: -450.045 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.000 local terms energy: -166.051529 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.360 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: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -605.344804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.895632 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -165.522 Base-Backbone interact. energy: -0.281 local terms energy: -167.096440 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -559.502182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.606818 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.292 local terms energy: -139.346566 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -44.288 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: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -553.603255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.603255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.074281 (E_RNA) where: Base-Base interactions energy: -416.316 where: short stacking energy: -155.558 Base-Backbone interact. energy: 0.285 local terms energy: -138.043337 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -43.198 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: 76 Temperature: 1.100000 Total energy: -595.467239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.690038 (E_RNA) where: Base-Base interactions energy: -441.094 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.000 local terms energy: -155.559041 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -551.547030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.547030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052856 (E_RNA) where: Base-Base interactions energy: -420.966 where: short stacking energy: -149.743 Base-Backbone interact. energy: 2.012 local terms energy: -133.099154 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -484.155729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.155729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144550 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -132.368 Base-Backbone interact. energy: 0.278 local terms energy: -127.747255 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -510.821030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122267 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -145.284 Base-Backbone interact. energy: 2.675 local terms energy: -125.007242 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -486.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.859293 (E_RNA) where: Base-Base interactions energy: -351.880 where: short stacking energy: -130.946 Base-Backbone interact. energy: -1.335 local terms energy: -138.644193 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -477.874820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.874820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.503552 (E_RNA) where: Base-Base interactions energy: -357.748 where: short stacking energy: -130.178 Base-Backbone interact. energy: 0.463 local terms energy: -123.218471 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -610.323110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.323110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.571580 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -174.189 Base-Backbone interact. energy: -0.296 local terms energy: -164.692873 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.997 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: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -575.133205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.133205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533333 (E_RNA) where: Base-Base interactions energy: -420.376 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.356 local terms energy: -154.801734 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -44.011 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: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -587.291255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.291255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535292 (E_RNA) where: Base-Base interactions energy: -439.117 where: short stacking energy: -170.443 Base-Backbone interact. energy: -0.002 local terms energy: -148.416021 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -47.697 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -587.495618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.495618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.754937 (E_RNA) where: Base-Base interactions energy: -440.154 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.156 local terms energy: -147.922817 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -541.350801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.530838 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -150.512 Base-Backbone interact. energy: 3.031 local terms energy: -134.361427 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -39.061 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -513.048574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.048574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.759380 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -149.538 Base-Backbone interact. energy: 2.230 local terms energy: -140.387608 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 4.711 (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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -543.207185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.207185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.908277 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -149.670 Base-Backbone interact. energy: -0.821 local terms energy: -134.141117 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -479.361097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.361097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.430138 (E_RNA) where: Base-Base interactions energy: -356.640 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.698 local terms energy: -129.091997 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -489.452714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.452714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.839499 (E_RNA) where: Base-Base interactions energy: -356.589 where: short stacking energy: -130.052 Base-Backbone interact. energy: 0.559 local terms energy: -134.808872 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -472.307380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.307380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.087250 (E_RNA) where: Base-Base interactions energy: -357.329 where: short stacking energy: -130.767 Base-Backbone interact. energy: -0.236 local terms energy: -122.522492 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -612.459885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.459885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.681517 (E_RNA) where: Base-Base interactions energy: -442.542 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.002 local terms energy: -170.137645 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -51.129 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: 78 Temperature: 0.950000 Total energy: -579.101558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.101558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238203 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.439 local terms energy: -156.213339 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -42.873 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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -601.012225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.012225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.276693 (E_RNA) where: Base-Base interactions energy: -437.372 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.002 local terms energy: -163.902584 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -586.648656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.648656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760084 (E_RNA) where: Base-Base interactions energy: -441.797 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.280 local terms energy: -144.683722 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -556.573709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.573709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465801 (E_RNA) where: Base-Base interactions energy: -405.846 where: short stacking energy: -151.780 Base-Backbone interact. energy: 1.797 local terms energy: -153.417405 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -515.565420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.565420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.490984 (E_RNA) where: Base-Base interactions energy: -381.149 where: short stacking energy: -143.169 Base-Backbone interact. energy: -0.391 local terms energy: -140.951061 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -538.546785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.546785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025833 (E_RNA) where: Base-Base interactions energy: -407.635 where: short stacking energy: -155.188 Base-Backbone interact. energy: 4.319 local terms energy: -135.710018 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -461.584497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.584497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.844907 (E_RNA) where: Base-Base interactions energy: -335.613 where: short stacking energy: -124.982 Base-Backbone interact. energy: -2.106 local terms energy: -132.125687 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 8.260 (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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -496.107018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.107018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.057802 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -128.222 Base-Backbone interact. energy: 0.822 local terms energy: -136.837710 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -34.261 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: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -473.330316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.330316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.674331 (E_RNA) where: Base-Base interactions energy: -356.693 where: short stacking energy: -133.840 Base-Backbone interact. energy: 0.676 local terms energy: -120.657039 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -615.205594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.205594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.765994 (E_RNA) where: Base-Base interactions energy: -442.215 where: short stacking energy: -172.017 Base-Backbone interact. energy: -0.122 local terms energy: -173.428567 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -51.440 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: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -608.767815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.767815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.991046 (E_RNA) where: Base-Base interactions energy: -446.877 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.002 local terms energy: -162.695560 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -578.400603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.400603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.589762 (E_RNA) where: Base-Base interactions energy: -435.284 where: short stacking energy: -164.761 Base-Backbone interact. energy: 1.146 local terms energy: -144.452152 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -42.104 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: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -593.406325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.406325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486152 (E_RNA) where: Base-Base interactions energy: -440.462 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.003 local terms energy: -153.021585 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -554.342863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.342863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.826410 (E_RNA) where: Base-Base interactions energy: -406.618 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.748 local terms energy: -147.459778 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -547.475473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.943147 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -155.094 Base-Backbone interact. energy: 0.586 local terms energy: -136.425268 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -39.237 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -498.232754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.232754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.236044 (E_RNA) where: Base-Base interactions energy: -372.302 where: short stacking energy: -137.666 Base-Backbone interact. energy: 0.354 local terms energy: -133.287689 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -498.030845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.030845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.122209 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -135.083 Base-Backbone interact. energy: -1.181 local terms energy: -125.522006 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -453.939877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.939877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.613410 (E_RNA) where: Base-Base interactions energy: -338.903 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.572 local terms energy: -123.138727 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 8.674 (S_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: 79 Temperature: 1.350000 Total energy: -500.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.243970 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -138.048 Base-Backbone interact. energy: 1.846 local terms energy: -127.412148 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -36.751 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: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -613.495748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.495748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.705163 (E_RNA) where: Base-Base interactions energy: -448.330 where: short stacking energy: -171.911 Base-Backbone interact. energy: -0.002 local terms energy: -165.372515 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -49.894 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: 80 Temperature: 0.950000 Total energy: -598.959218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.959218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165480 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -164.965 Base-Backbone interact. energy: -0.001 local terms energy: -165.530553 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -593.296759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562968 (E_RNA) where: Base-Base interactions energy: -434.927 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.001 local terms energy: -158.635172 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.320 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -574.333187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.333187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.947714 (E_RNA) where: Base-Base interactions energy: -428.907 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.568 local terms energy: -145.472882 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -44.386 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: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -557.274629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.274629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076699 (E_RNA) where: Base-Base interactions energy: -410.514 where: short stacking energy: -160.509 Base-Backbone interact. energy: -0.572 local terms energy: -146.990558 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -545.665642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.665642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.208194 (E_RNA) where: Base-Base interactions energy: -410.523 where: short stacking energy: -152.202 Base-Backbone interact. energy: 1.989 local terms energy: -137.673783 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -41.580 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -512.642589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.642589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.920200 (E_RNA) where: Base-Base interactions energy: -384.435 where: short stacking energy: -141.240 Base-Backbone interact. energy: 0.026 local terms energy: -129.511928 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -471.719300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.719300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.100014 (E_RNA) where: Base-Base interactions energy: -353.081 where: short stacking energy: -132.021 Base-Backbone interact. energy: 0.175 local terms energy: -129.194439 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 10.381 (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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -532.858453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.858453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.417596 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -150.938 Base-Backbone interact. energy: -0.516 local terms energy: -122.832566 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -435.472195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.472195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616234 (E_RNA) where: Base-Base interactions energy: -328.962 where: short stacking energy: -127.274 Base-Backbone interact. energy: 1.465 local terms energy: -118.119071 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 10.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -610.843073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.095530 (E_RNA) where: Base-Base interactions energy: -444.676 where: short stacking energy: -170.995 Base-Backbone interact. energy: -0.239 local terms energy: -166.181127 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -600.114151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.114151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.247766 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -175.757 Base-Backbone interact. energy: -0.001 local terms energy: -158.516396 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -51.446 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: 81 Temperature: 1.000000 Total energy: -599.024901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.024901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283775 (E_RNA) where: Base-Base interactions energy: -437.712 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.000 local terms energy: -161.571584 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -25.418 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: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -554.270795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.270795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.490372 (E_RNA) where: Base-Base interactions energy: -416.843 where: short stacking energy: -151.074 Base-Backbone interact. energy: 0.350 local terms energy: -137.996756 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.879 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: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -557.794927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282824 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -154.086 Base-Backbone interact. energy: 1.862 local terms energy: -146.828625 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -536.608580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.411450 (E_RNA) where: Base-Base interactions energy: -403.767 where: short stacking energy: -152.066 Base-Backbone interact. energy: 3.653 local terms energy: -137.297596 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -523.992290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.992290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.877748 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.231 local terms energy: -147.241475 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -41.750 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -514.751932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.751932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.352900 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.731 local terms energy: -136.839465 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -477.136712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.136712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.079153 (E_RNA) where: Base-Base interactions energy: -356.524 where: short stacking energy: -127.232 Base-Backbone interact. energy: 0.297 local terms energy: -125.852079 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 4.942 (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: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -442.732324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.732324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.790502 (E_RNA) where: Base-Base interactions energy: -332.811 where: short stacking energy: -122.584 Base-Backbone interact. energy: -0.970 local terms energy: -119.009944 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -606.050695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.050695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.230474 (E_RNA) where: Base-Base interactions energy: -446.134 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.010 local terms energy: -160.086873 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -613.018948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.018948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.323384 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.000 local terms energy: -172.967677 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -52.759 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: 82 Temperature: 1.000000 Total energy: -594.697949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.185245 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.576 local terms energy: -158.099850 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -558.509315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.588907 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -152.546 Base-Backbone interact. energy: 0.547 local terms energy: -144.825377 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -546.292052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.292052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.577382 (E_RNA) where: Base-Base interactions energy: -416.245 where: short stacking energy: -155.568 Base-Backbone interact. energy: -0.196 local terms energy: -130.136355 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -42.059 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: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -529.790925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.790925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.198771 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -152.035 Base-Backbone interact. energy: 5.176 local terms energy: -128.891620 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -39.827 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -526.509671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.509671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.504102 (E_RNA) where: Base-Base interactions energy: -390.430 where: short stacking energy: -147.190 Base-Backbone interact. energy: 3.736 local terms energy: -141.798205 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -502.881231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.841650 (E_RNA) where: Base-Base interactions energy: -372.182 where: short stacking energy: -131.751 Base-Backbone interact. energy: -1.617 local terms energy: -131.042768 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -476.429605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.429605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108070 (E_RNA) where: Base-Base interactions energy: -353.184 where: short stacking energy: -134.421 Base-Backbone interact. energy: -0.942 local terms energy: -129.982638 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 7.678 (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: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -474.846579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.846579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.732649 (E_RNA) where: Base-Base interactions energy: -343.712 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.457 local terms energy: -134.564158 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -40.035 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -615.048248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.048248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.338927 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.042 local terms energy: -171.918052 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -611.395257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.395257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.700994 (E_RNA) where: Base-Base interactions energy: -437.340 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.870 local terms energy: -173.491022 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -601.363157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.363157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.674156 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.000 local terms energy: -158.573871 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -569.485728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.806033 (E_RNA) where: Base-Base interactions energy: -417.695 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.237 local terms energy: -151.873804 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -42.662 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -563.003001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.003001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009719 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.504 local terms energy: -154.047149 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -534.158567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.158567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.750662 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -136.138 Base-Backbone interact. energy: -0.221 local terms energy: -157.090116 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -38.759 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: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -534.502775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.212916 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -151.137 Base-Backbone interact. energy: 4.966 local terms energy: -136.537146 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -464.744012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.744012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.478421 (E_RNA) where: Base-Base interactions energy: -345.319 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.364 local terms energy: -126.795073 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -498.447413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.447413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.996848 (E_RNA) where: Base-Base interactions energy: -378.580 where: short stacking energy: -143.955 Base-Backbone interact. energy: 0.254 local terms energy: -120.670356 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -487.696218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.696218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.063617 (E_RNA) where: Base-Base interactions energy: -356.146 where: short stacking energy: -141.911 Base-Backbone interact. energy: 0.069 local terms energy: -134.986745 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -612.701263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.701263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.065928 (E_RNA) where: Base-Base interactions energy: -448.385 where: short stacking energy: -175.569 Base-Backbone interact. energy: -0.004 local terms energy: -164.676267 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.012 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: 84 Temperature: 0.950000 Total energy: -601.354990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.521786 (E_RNA) where: Base-Base interactions energy: -441.807 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.003 local terms energy: -159.711683 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -591.994126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.994126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602143 (E_RNA) where: Base-Base interactions energy: -436.770 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.002 local terms energy: -155.830154 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -50.963 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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -564.624253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.624253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781148 (E_RNA) where: Base-Base interactions energy: -419.952 where: short stacking energy: -158.613 Base-Backbone interact. energy: 1.430 local terms energy: -146.259247 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -43.379 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: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -566.166087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.166087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.473145 (E_RNA) where: Base-Base interactions energy: -425.147 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.394 local terms energy: -140.932046 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -39.298 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -526.327049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.327049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.177248 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -149.247 Base-Backbone interact. energy: 1.823 local terms energy: -132.752624 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -40.594 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -525.690489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.690489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719953 (E_RNA) where: Base-Base interactions energy: -395.780 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.502 local terms energy: -130.437960 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -41.229 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: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -464.559696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.559696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.865017 (E_RNA) where: Base-Base interactions energy: -339.064 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.709 local terms energy: -129.092093 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -497.823249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.823249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.306306 (E_RNA) where: Base-Base interactions energy: -372.819 where: short stacking energy: -135.912 Base-Backbone interact. energy: 1.156 local terms energy: -126.643637 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -36.450 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: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -481.046735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.046735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.583741 (E_RNA) where: Base-Base interactions energy: -356.299 where: short stacking energy: -128.136 Base-Backbone interact. energy: 0.478 local terms energy: -126.762402 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -614.494829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.494829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.913132 (E_RNA) where: Base-Base interactions energy: -451.509 where: short stacking energy: -177.049 Base-Backbone interact. energy: -0.001 local terms energy: -163.403240 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.972 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: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -610.828345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.828345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.178119 (E_RNA) where: Base-Base interactions energy: -439.609 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -171.568903 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -51.158 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: 85 Temperature: 1.000000 Total energy: -604.607108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.607108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959322 (E_RNA) where: Base-Base interactions energy: -450.521 where: short stacking energy: -171.643 Base-Backbone interact. energy: -0.122 local terms energy: -154.316273 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.288 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -561.365758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.365758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.695399 (E_RNA) where: Base-Base interactions energy: -424.845 where: short stacking energy: -155.546 Base-Backbone interact. energy: 3.101 local terms energy: -139.951369 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -567.707957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.707957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.109214 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -154.085 Base-Backbone interact. energy: 0.311 local terms energy: -140.049343 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -41.683 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: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -542.792547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.792547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366116 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -145.666 Base-Backbone interact. energy: -0.679 local terms energy: -143.593028 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -37.602 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: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -520.651770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.020963 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -148.307 Base-Backbone interact. energy: 5.025 local terms energy: -122.350790 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -509.460387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.460387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.939984 (E_RNA) where: Base-Base interactions energy: -373.863 where: short stacking energy: -138.772 Base-Backbone interact. energy: -0.456 local terms energy: -135.620877 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -450.286617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.286617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.859390 (E_RNA) where: Base-Base interactions energy: -328.669 where: short stacking energy: -127.982 Base-Backbone interact. energy: -0.904 local terms energy: -127.286429 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -471.737660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.737660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.375158 (E_RNA) where: Base-Base interactions energy: -341.116 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.011 local terms energy: -135.248133 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -607.838883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.838883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.097551 (E_RNA) where: Base-Base interactions energy: -449.483 where: short stacking energy: -175.313 Base-Backbone interact. energy: -0.003 local terms energy: -158.611863 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.703 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -607.018188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.018188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.344364 (E_RNA) where: Base-Base interactions energy: -434.356 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.000 local terms energy: -172.988113 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -53.331 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -599.420525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.837119 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -161.492 Base-Backbone interact. energy: -0.045 local terms energy: -166.318790 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -565.163938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.163938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.625596 (E_RNA) where: Base-Base interactions energy: -419.939 where: short stacking energy: -155.744 Base-Backbone interact. energy: 0.801 local terms energy: -146.487932 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -42.947 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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -551.294358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.294358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515417 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -152.321 Base-Backbone interact. energy: 0.391 local terms energy: -141.469346 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -39.388 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -554.185279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.842036 (E_RNA) where: Base-Base interactions energy: -397.923 where: short stacking energy: -148.056 Base-Backbone interact. energy: 0.307 local terms energy: -157.548573 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -530.564787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.564787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.843744 (E_RNA) where: Base-Base interactions energy: -387.739 where: short stacking energy: -141.684 Base-Backbone interact. energy: 0.613 local terms energy: -143.717412 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -42.064 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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -504.123042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.863005 (E_RNA) where: Base-Base interactions energy: -375.041 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.031 local terms energy: -130.790759 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -478.078344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.078344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.389263 (E_RNA) where: Base-Base interactions energy: -347.008 where: short stacking energy: -136.330 Base-Backbone interact. energy: 0.164 local terms energy: -134.545592 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -443.783875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.783875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.177110 (E_RNA) where: Base-Base interactions energy: -334.816 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.130 local terms energy: -118.231455 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -608.629364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.629364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.997854 (E_RNA) where: Base-Base interactions energy: -439.435 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.001 local terms energy: -169.561841 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -51.559 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: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -609.584145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736751 (E_RNA) where: Base-Base interactions energy: -440.862 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.001 local terms energy: -168.873778 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -608.341117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619887 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -169.311 Base-Backbone interact. energy: -0.001 local terms energy: -165.740327 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -551.921200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.921200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.378654 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -147.367 Base-Backbone interact. energy: 2.458 local terms energy: -153.069145 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -556.872641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.872641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077890 (E_RNA) where: Base-Base interactions energy: -407.407 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.713 local terms energy: -148.958442 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -559.383603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.383603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.559479 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.033 local terms energy: -142.866057 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -43.772 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: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -533.274246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.274246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.304227 (E_RNA) where: Base-Base interactions energy: -396.828 where: short stacking energy: -146.319 Base-Backbone interact. energy: 2.650 local terms energy: -140.125806 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -480.260472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.260472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.140897 (E_RNA) where: Base-Base interactions energy: -348.766 where: short stacking energy: -133.549 Base-Backbone interact. energy: -1.366 local terms energy: -134.008943 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -33.446 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -499.135107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.135107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.888937 (E_RNA) where: Base-Base interactions energy: -373.296 where: short stacking energy: -138.500 Base-Backbone interact. energy: 0.835 local terms energy: -130.428301 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -439.233459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.813042 (E_RNA) where: Base-Base interactions energy: -325.206 where: short stacking energy: -125.102 Base-Backbone interact. energy: -0.506 local terms energy: -126.215275 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 11.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -609.601896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.601896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.610926 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.825 local terms energy: -163.402794 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.766 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: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -608.087689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.087689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.324715 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -176.713 Base-Backbone interact. energy: -0.005 local terms energy: -160.465177 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -595.859415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.859415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.209347 (E_RNA) where: Base-Base interactions energy: -434.649 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.003 local terms energy: -161.557340 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -558.774105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.774105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.874668 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -148.765 Base-Backbone interact. energy: 0.501 local terms energy: -149.416211 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -37.459 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: 88 Temperature: 1.100000 Total energy: -558.867095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.867095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.197995 (E_RNA) where: Base-Base interactions energy: -405.914 where: short stacking energy: -144.687 Base-Backbone interact. energy: 0.427 local terms energy: -154.053436 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -542.311469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.311469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.799528 (E_RNA) where: Base-Base interactions energy: -413.963 where: short stacking energy: -150.037 Base-Backbone interact. energy: 3.270 local terms energy: -132.105969 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -43.113 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: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -489.221988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.221988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.284529 (E_RNA) where: Base-Base interactions energy: -362.405 where: short stacking energy: -128.467 Base-Backbone interact. energy: -0.021 local terms energy: -128.858806 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -31.975 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -511.875296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.875296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.279745 (E_RNA) where: Base-Base interactions energy: -380.502 where: short stacking energy: -142.222 Base-Backbone interact. energy: -0.920 local terms energy: -134.858126 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -36.476 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -432.078758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.078758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.505256 (E_RNA) where: Base-Base interactions energy: -326.283 where: short stacking energy: -124.793 Base-Backbone interact. energy: 2.842 local terms energy: -119.174119 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 10.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -498.905980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.890071 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -133.943 Base-Backbone interact. energy: 0.419 local terms energy: -122.736855 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -615.084128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.084128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.398770 (E_RNA) where: Base-Base interactions energy: -444.382 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.000 local terms energy: -171.016765 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -608.553570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.553570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.660280 (E_RNA) where: Base-Base interactions energy: -444.610 where: short stacking energy: -168.050 Base-Backbone interact. energy: -0.041 local terms energy: -164.009464 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -50.713 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: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -591.931701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312653 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -168.119 Base-Backbone interact. energy: -0.001 local terms energy: -157.702478 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -554.240967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716817 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -151.057 Base-Backbone interact. energy: 0.600 local terms energy: -142.509132 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -549.230495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.575775 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -152.386 Base-Backbone interact. energy: 0.467 local terms energy: -139.793192 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -41.616 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: 89 Temperature: 1.150000 Total energy: -537.244386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.244386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516752 (E_RNA) where: Base-Base interactions energy: -401.728 where: short stacking energy: -147.376 Base-Backbone interact. energy: 0.241 local terms energy: -137.029588 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -503.286537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.286537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.617285 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.180 local terms energy: -134.663199 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -525.449835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.449835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.961894 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -140.552 Base-Backbone interact. energy: -0.095 local terms energy: -130.346787 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -38.335 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: 89 Temperature: 1.300000 Total energy: -426.879109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.879109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.520690 (E_RNA) where: Base-Base interactions energy: -317.366 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.908 local terms energy: -122.228848 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -464.043718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.043718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.061384 (E_RNA) where: Base-Base interactions energy: -347.126 where: short stacking energy: -126.465 Base-Backbone interact. energy: -1.219 local terms energy: -119.715937 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -609.703221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.703221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.858090 (E_RNA) where: Base-Base interactions energy: -440.659 where: short stacking energy: -165.483 Base-Backbone interact. energy: -0.631 local terms energy: -168.567684 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -50.865 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -608.397252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.397252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.679020 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.001 local terms energy: -165.385862 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -598.220785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.466175 (E_RNA) where: Base-Base interactions energy: -431.150 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.122 local terms energy: -167.194020 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -50.896 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: 90 Temperature: 1.050000 Total energy: -564.662823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.662823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843327 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -155.910 Base-Backbone interact. energy: -0.052 local terms energy: -141.122205 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -41.482 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: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -550.575882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002739 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -149.332 Base-Backbone interact. energy: -1.775 local terms energy: -143.827005 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -544.173987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.173987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.754573 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -151.163 Base-Backbone interact. energy: 3.645 local terms energy: -134.548854 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -516.558849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.558849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.583027 (E_RNA) where: Base-Base interactions energy: -393.820 where: short stacking energy: -143.003 Base-Backbone interact. energy: 0.851 local terms energy: -124.614239 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -510.977640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.977640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279424 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -139.913 Base-Backbone interact. energy: 0.763 local terms energy: -136.322456 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -502.875119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.875119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.327333 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -140.210 Base-Backbone interact. energy: 0.006 local terms energy: -127.606576 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -401.496036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.496036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.415714 (E_RNA) where: Base-Base interactions energy: -297.426 where: short stacking energy: -113.084 Base-Backbone interact. energy: -0.728 local terms energy: -111.261273 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 7.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -605.533327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.533327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.915811 (E_RNA) where: Base-Base interactions energy: -435.443 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.157 local terms energy: -170.315664 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -51.930 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: 91 Temperature: 0.950000 Total energy: -605.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.761666 (E_RNA) where: Base-Base interactions energy: -441.648 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.002 local terms energy: -164.112135 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -595.780098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.780098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988483 (E_RNA) where: Base-Base interactions energy: -430.230 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.001 local terms energy: -165.758033 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -52.064 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: 91 Temperature: 1.050000 Total energy: -562.895256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.895256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.015832 (E_RNA) where: Base-Base interactions energy: -413.987 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.295 local terms energy: -148.733152 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -43.688 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -542.600054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.600054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.151125 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -155.612 Base-Backbone interact. energy: 0.691 local terms energy: -136.172093 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -554.240419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544156 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -154.848 Base-Backbone interact. energy: 2.183 local terms energy: -139.447417 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -44.013 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: 91 Temperature: 1.200000 Total energy: -504.240105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.240105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.649024 (E_RNA) where: Base-Base interactions energy: -384.724 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.052 local terms energy: -119.873378 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -38.417 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -524.462026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.462026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.349356 (E_RNA) where: Base-Base interactions energy: -393.929 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.964 local terms energy: -130.455757 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -39.606 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -490.562050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.562050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.504595 (E_RNA) where: Base-Base interactions energy: -371.866 where: short stacking energy: -130.839 Base-Backbone interact. energy: -0.482 local terms energy: -119.156241 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -427.919407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.919407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.116840 (E_RNA) where: Base-Base interactions energy: -310.459 where: short stacking energy: -117.295 Base-Backbone interact. energy: -0.615 local terms energy: -129.351015 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -617.527192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.527192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.977791 (E_RNA) where: Base-Base interactions energy: -454.306 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.045 local terms energy: -163.626479 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.070 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -609.578664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.650421 (E_RNA) where: Base-Base interactions energy: -441.097 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.157 local terms energy: -168.395620 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -48.663 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -599.246108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.327759 (E_RNA) where: Base-Base interactions energy: -441.552 where: short stacking energy: -172.353 Base-Backbone interact. energy: -0.239 local terms energy: -157.536349 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -585.226012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.438538 (E_RNA) where: Base-Base interactions energy: -434.271 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.005 local terms energy: -151.162943 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -548.026637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.432182 (E_RNA) where: Base-Base interactions energy: -416.747 where: short stacking energy: -159.465 Base-Backbone interact. energy: -0.420 local terms energy: -132.265312 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -39.775 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: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -543.722799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.722799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.235709 (E_RNA) where: Base-Base interactions energy: -408.604 where: short stacking energy: -150.749 Base-Backbone interact. energy: 0.602 local terms energy: -136.446992 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -535.156756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.156756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.774831 (E_RNA) where: Base-Base interactions energy: -392.526 where: short stacking energy: -150.599 Base-Backbone interact. energy: 0.265 local terms energy: -143.514073 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -38.305 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -495.042275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.643662 (E_RNA) where: Base-Base interactions energy: -380.913 where: short stacking energy: -130.570 Base-Backbone interact. energy: -0.954 local terms energy: -113.776717 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -33.588 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -503.631391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.631391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.597541 (E_RNA) where: Base-Base interactions energy: -376.610 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.191 local terms energy: -127.797052 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -428.908910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.908910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.526873 (E_RNA) where: Base-Base interactions energy: -308.015 where: short stacking energy: -113.202 Base-Backbone interact. energy: -0.526 local terms energy: -131.985788 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 11.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -609.837089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.837089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.172678 (E_RNA) where: Base-Base interactions energy: -449.553 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.002 local terms energy: -160.618461 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -50.188 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -602.180804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.361106 (E_RNA) where: Base-Base interactions energy: -445.811 where: short stacking energy: -176.921 Base-Backbone interact. energy: -0.001 local terms energy: -156.549131 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -48.789 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: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -595.962372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.962372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.217419 (E_RNA) where: Base-Base interactions energy: -440.084 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.001 local terms energy: -156.132157 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -48.966 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: 93 Temperature: 1.050000 Total energy: -584.456573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.650807 (E_RNA) where: Base-Base interactions energy: -432.537 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.001 local terms energy: -152.705416 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -555.607591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963973 (E_RNA) where: Base-Base interactions energy: -414.610 where: short stacking energy: -151.231 Base-Backbone interact. energy: 1.628 local terms energy: -142.981927 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -540.739664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.739664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.269462 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -145.530 Base-Backbone interact. energy: 0.693 local terms energy: -147.114839 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.905 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -541.029501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.029501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.537184 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -148.456 Base-Backbone interact. energy: 1.576 local terms energy: -136.441608 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -507.712045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.605161 (E_RNA) where: Base-Base interactions energy: -388.707 where: short stacking energy: -138.735 Base-Backbone interact. energy: 1.155 local terms energy: -121.053730 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -491.610114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.970197 (E_RNA) where: Base-Base interactions energy: -364.713 where: short stacking energy: -134.725 Base-Backbone interact. energy: -0.244 local terms energy: -128.012885 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -422.509901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.509901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.711413 (E_RNA) where: Base-Base interactions energy: -311.639 where: short stacking energy: -117.270 Base-Backbone interact. energy: -0.762 local terms energy: -119.913051 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 9.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -609.590106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932547 (E_RNA) where: Base-Base interactions energy: -443.344 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.003 local terms energy: -166.585757 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -607.365517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.365517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.488346 (E_RNA) where: Base-Base interactions energy: -446.307 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.075 local terms energy: -161.105790 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.665 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: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -600.843605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065843 (E_RNA) where: Base-Base interactions energy: -447.378 where: short stacking energy: -168.975 Base-Backbone interact. energy: -0.001 local terms energy: -153.686875 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -588.976488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.173861 (E_RNA) where: Base-Base interactions energy: -436.994 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.003 local terms energy: -152.176914 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -50.549 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: 5, replica: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -552.159321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.497554 (E_RNA) where: Base-Base interactions energy: -411.842 where: short stacking energy: -147.399 Base-Backbone interact. energy: 0.270 local terms energy: -140.925550 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -42.013 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -549.064707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.064707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.398053 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -141.712 Base-Backbone interact. energy: 0.566 local terms energy: -149.074031 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -41.921 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: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -535.089119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.089119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.663273 (E_RNA) where: Base-Base interactions energy: -387.353 where: short stacking energy: -140.662 Base-Backbone interact. energy: -0.060 local terms energy: -148.250582 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.946 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: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -534.759649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.759649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.456116 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.600 local terms energy: -127.327878 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -496.167386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.167386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594782 (E_RNA) where: Base-Base interactions energy: -381.724 where: short stacking energy: -142.259 Base-Backbone interact. energy: 1.119 local terms energy: -117.990150 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -417.815236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.815236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.901754 (E_RNA) where: Base-Base interactions energy: -310.010 where: short stacking energy: -116.480 Base-Backbone interact. energy: -0.701 local terms energy: -115.191322 where: bonds (distance) C4'-P energy: -10.760 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -616.395395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.395395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.568334 (E_RNA) where: Base-Base interactions energy: -451.836 where: short stacking energy: -175.486 Base-Backbone interact. energy: -0.001 local terms energy: -164.730956 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -598.161034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.161034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338647 (E_RNA) where: Base-Base interactions energy: -430.355 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.008 local terms energy: -167.975749 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -49.846 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: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -593.758307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.758307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.247567 (E_RNA) where: Base-Base interactions energy: -434.582 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.006 local terms energy: -159.659768 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.793 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: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -590.030960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.493499 (E_RNA) where: Base-Base interactions energy: -433.934 where: short stacking energy: -169.317 Base-Backbone interact. energy: -0.002 local terms energy: -156.557664 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -50.235 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: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -535.607796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.607796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100907 (E_RNA) where: Base-Base interactions energy: -409.937 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.669 local terms energy: -125.494770 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -39.151 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -529.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.703569 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -141.546 Base-Backbone interact. energy: 0.193 local terms energy: -135.133081 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -35.548 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -537.136287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.734614 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -149.448 Base-Backbone interact. energy: 0.563 local terms energy: -133.199265 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -493.101925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526402 (E_RNA) where: Base-Base interactions energy: -369.555 where: short stacking energy: -131.735 Base-Backbone interact. energy: -1.503 local terms energy: -122.468726 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -34.689 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: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -517.178755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.178755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.342222 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -147.258 Base-Backbone interact. energy: -0.716 local terms energy: -129.576752 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -437.347085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.347085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.486561 (E_RNA) where: Base-Base interactions energy: -325.621 where: short stacking energy: -127.035 Base-Backbone interact. energy: -0.685 local terms energy: -122.181310 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 11.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -607.482562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.482562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.685902 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.156 local terms energy: -165.608647 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -50.559 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -604.441953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.441953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.695076 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.001 local terms energy: -159.405294 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -600.950277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159336 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -171.629 Base-Backbone interact. energy: -0.123 local terms energy: -158.952220 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.888468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.283702 (E_RNA) where: Base-Base interactions energy: -431.436 where: short stacking energy: -163.079 Base-Backbone interact. energy: -0.125 local terms energy: -158.722841 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -48.515 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: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -532.773394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.773394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.082979 (E_RNA) where: Base-Base interactions energy: -398.216 where: short stacking energy: -144.934 Base-Backbone interact. energy: 3.122 local terms energy: -137.989850 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -38.778 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: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -529.311636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.311636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.902019 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.346 local terms energy: -130.218297 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -513.524092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.524092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.191464 (E_RNA) where: Base-Base interactions energy: -386.761 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.161 local terms energy: -127.269724 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -519.324526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.324526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.974023 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -136.896 Base-Backbone interact. energy: 3.702 local terms energy: -142.614376 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -513.058720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.058720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.724178 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.836 local terms energy: -133.736685 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -37.445 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -426.440259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.440259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.903218 (E_RNA) where: Base-Base interactions energy: -324.732 where: short stacking energy: -117.143 Base-Backbone interact. energy: 1.897 local terms energy: -115.067837 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 11.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -618.897289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.897289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993418 (E_RNA) where: Base-Base interactions energy: -449.797 where: short stacking energy: -173.858 Base-Backbone interact. energy: -0.046 local terms energy: -169.151030 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -51.714 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: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -602.396843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.396843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.448098 (E_RNA) where: Base-Base interactions energy: -441.708 where: short stacking energy: -165.313 Base-Backbone interact. energy: -0.123 local terms energy: -160.617028 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -607.780602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.780602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939033 (E_RNA) where: Base-Base interactions energy: -441.048 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.002 local terms energy: -166.888756 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -587.563315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602542 (E_RNA) where: Base-Base interactions energy: -436.343 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.023 local terms energy: -151.237391 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.182 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: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -553.589398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.589398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.040944 (E_RNA) where: Base-Base interactions energy: -418.030 where: short stacking energy: -153.538 Base-Backbone interact. energy: 0.142 local terms energy: -136.152605 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -528.420731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.420731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.966515 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -149.426 Base-Backbone interact. energy: 0.847 local terms energy: -131.119629 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -521.121773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.121773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.800541 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -132.509 Base-Backbone interact. energy: 0.436 local terms energy: -145.823495 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -509.189971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.189971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.392157 (E_RNA) where: Base-Base interactions energy: -385.061 where: short stacking energy: -134.039 Base-Backbone interact. energy: -0.153 local terms energy: -125.177982 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -511.906582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.404322 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.081 local terms energy: -126.967623 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -39.321 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -416.568587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.568587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.801499 (E_RNA) where: Base-Base interactions energy: -327.713 where: short stacking energy: -120.474 Base-Backbone interact. energy: 0.389 local terms energy: -96.477142 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 7.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -610.627323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.627323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.890002 (E_RNA) where: Base-Base interactions energy: -440.964 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.001 local terms energy: -169.925718 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -49.968 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -606.763623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.763623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.030539 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -168.337 Base-Backbone interact. energy: -0.041 local terms energy: -164.710131 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.639 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: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -608.038990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.038990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139674 (E_RNA) where: Base-Base interactions energy: -443.854 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.001 local terms energy: -164.284424 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -49.710 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: 98 Temperature: 1.050000 Total energy: -580.759478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.759478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.933825 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.013 local terms energy: -152.953579 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -531.572942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.572942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920694 (E_RNA) where: Base-Base interactions energy: -395.608 where: short stacking energy: -139.609 Base-Backbone interact. energy: 1.377 local terms energy: -137.689951 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -534.954161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.954161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.376317 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -150.563 Base-Backbone interact. energy: 0.841 local terms energy: -129.400222 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -508.646206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.646206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.300239 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -140.911 Base-Backbone interact. energy: 2.607 local terms energy: -125.342795 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.457 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: 98 Temperature: 1.250000 Total energy: -504.569329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.168081 (E_RNA) where: Base-Base interactions energy: -371.506 where: short stacking energy: -139.598 Base-Backbone interact. energy: -1.343 local terms energy: -133.318999 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -498.273312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.273312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.214714 (E_RNA) where: Base-Base interactions energy: -377.437 where: short stacking energy: -136.076 Base-Backbone interact. energy: 0.334 local terms energy: -122.112048 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.636 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: 98 Temperature: 1.350000 Total energy: -405.603168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.603168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.965379 (E_RNA) where: Base-Base interactions energy: -301.910 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.219 local terms energy: -115.836406 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 12.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -611.131178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.131178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.311224 (E_RNA) where: Base-Base interactions energy: -452.681 where: short stacking energy: -172.886 Base-Backbone interact. energy: -0.000 local terms energy: -158.630038 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.502 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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -605.621753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.621753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.678761 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -168.870 Base-Backbone interact. energy: -0.000 local terms energy: -165.450293 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -600.582940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.582940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797635 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -171.855 Base-Backbone interact. energy: -0.001 local terms energy: -156.433614 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -47.051 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: 99 Temperature: 1.050000 Total energy: -592.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.175712 (E_RNA) where: Base-Base interactions energy: -435.670 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.004 local terms energy: -156.931853 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -35.305 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -540.115096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.115096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.384057 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -145.650 Base-Backbone interact. energy: 2.333 local terms energy: -146.023597 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -38.956 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -523.669500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.669500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355911 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.602 local terms energy: -132.254919 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -28.317 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -534.807270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.807270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.935825 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -149.569 Base-Backbone interact. energy: 1.267 local terms energy: -131.021637 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -38.324 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: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -513.980249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465294 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -140.379 Base-Backbone interact. energy: -0.102 local terms energy: -123.115592 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -490.443639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.443639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.708838 (E_RNA) where: Base-Base interactions energy: -368.544 where: short stacking energy: -133.513 Base-Backbone interact. energy: -0.484 local terms energy: -123.680311 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -34.369 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -416.349777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.349777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.403213 (E_RNA) where: Base-Base interactions energy: -304.590 where: short stacking energy: -115.727 Base-Backbone interact. energy: 2.059 local terms energy: -119.872701 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -31.202 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: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -599.712786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.712786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809333 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.041 local terms energy: -161.998333 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -602.473689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.473689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.723746 (E_RNA) where: Base-Base interactions energy: -442.408 where: short stacking energy: -171.907 Base-Backbone interact. energy: -0.003 local terms energy: -160.312860 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -586.748894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.748894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.831181 (E_RNA) where: Base-Base interactions energy: -426.663 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.042 local terms energy: -160.126367 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -588.606424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.606424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.789319 (E_RNA) where: Base-Base interactions energy: -433.861 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.000 local terms energy: -154.927808 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -537.418802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.418802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990015 (E_RNA) where: Base-Base interactions energy: -404.776 where: short stacking energy: -151.779 Base-Backbone interact. energy: 1.199 local terms energy: -134.412972 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -536.872515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.872515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.285061 (E_RNA) where: Base-Base interactions energy: -397.935 where: short stacking energy: -150.797 Base-Backbone interact. energy: 0.584 local terms energy: -139.933558 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -536.225928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.225928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.644749 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -147.017 Base-Backbone interact. energy: 2.255 local terms energy: -140.481040 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -510.892615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.892615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.258054 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -134.103 Base-Backbone interact. energy: 1.556 local terms energy: -135.474850 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -483.402709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.402709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.602439 (E_RNA) where: Base-Base interactions energy: -358.525 where: short stacking energy: -123.462 Base-Backbone interact. energy: -1.326 local terms energy: -124.751673 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -409.811261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.811261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.623114 (E_RNA) where: Base-Base interactions energy: -303.937 where: short stacking energy: -109.864 Base-Backbone interact. energy: -0.563 local terms energy: -108.122499 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 2.812 (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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -602.508879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.862618 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.043 local terms energy: -165.263206 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.522 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: 101 Temperature: 0.950000 Total energy: -599.812451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.812451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.100077 (E_RNA) where: Base-Base interactions energy: -435.540 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.142 local terms energy: -164.417709 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -596.595876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.771061 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -172.758 Base-Backbone interact. energy: -0.043 local terms energy: -154.501018 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.077 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: 101 Temperature: 1.050000 Total energy: -586.413974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.676772 (E_RNA) where: Base-Base interactions energy: -438.711 where: short stacking energy: -169.448 Base-Backbone interact. energy: 0.836 local terms energy: -148.801500 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -526.848203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.848203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.349089 (E_RNA) where: Base-Base interactions energy: -386.159 where: short stacking energy: -141.340 Base-Backbone interact. energy: 0.051 local terms energy: -141.240835 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -35.236 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: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -549.086933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.086933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.645379 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -147.105 Base-Backbone interact. energy: -0.177 local terms energy: -146.721108 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -40.580 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -537.401068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.401068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812369 (E_RNA) where: Base-Base interactions energy: -395.836 where: short stacking energy: -142.745 Base-Backbone interact. energy: -0.029 local terms energy: -141.947564 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -498.143182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.798143 (E_RNA) where: Base-Base interactions energy: -383.393 where: short stacking energy: -135.827 Base-Backbone interact. energy: 3.741 local terms energy: -119.708310 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -500.348669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.348669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.483790 (E_RNA) where: Base-Base interactions energy: -377.204 where: short stacking energy: -138.856 Base-Backbone interact. energy: 0.158 local terms energy: -126.437690 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -35.248 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -421.850635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.850635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.345908 (E_RNA) where: Base-Base interactions energy: -315.995 where: short stacking energy: -113.481 Base-Backbone interact. energy: -0.870 local terms energy: -113.222970 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -608.380350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.380350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.508014 (E_RNA) where: Base-Base interactions energy: -436.925 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.015 local terms energy: -171.567646 where: bonds (distance) C4'-P energy: -33.459 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -51.395 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: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -591.840631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.840631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.879404 (E_RNA) where: Base-Base interactions energy: -430.459 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.001 local terms energy: -161.419738 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -49.496 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: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -593.236660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.435826 (E_RNA) where: Base-Base interactions energy: -438.312 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.003 local terms energy: -155.120330 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -586.579084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.579084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.982481 (E_RNA) where: Base-Base interactions energy: -442.660 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.019 local terms energy: -144.303884 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -548.116085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.116085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.572588 (E_RNA) where: Base-Base interactions energy: -411.784 where: short stacking energy: -152.576 Base-Backbone interact. energy: 4.869 local terms energy: -141.657391 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -40.025 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: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -534.904078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.904078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.213148 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.803 local terms energy: -129.353983 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -523.323183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.920449 (E_RNA) where: Base-Base interactions energy: -393.098 where: short stacking energy: -147.227 Base-Backbone interact. energy: 2.768 local terms energy: -133.590512 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -506.827249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.827249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.777227 (E_RNA) where: Base-Base interactions energy: -379.500 where: short stacking energy: -142.385 Base-Backbone interact. energy: 0.499 local terms energy: -128.775928 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -502.180241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.180241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.950416 (E_RNA) where: Base-Base interactions energy: -376.697 where: short stacking energy: -146.826 Base-Backbone interact. energy: -0.465 local terms energy: -126.788841 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -418.001797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.001797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.428965 (E_RNA) where: Base-Base interactions energy: -308.146 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.557 local terms energy: -114.725595 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 5.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -611.881653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.881653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.065569 (E_RNA) where: Base-Base interactions energy: -448.834 where: short stacking energy: -169.628 Base-Backbone interact. energy: -0.007 local terms energy: -163.224055 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -50.521 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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -600.975291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.975291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167691 (E_RNA) where: Base-Base interactions energy: -442.045 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.006 local terms energy: -159.116768 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -50.993 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -599.415649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.415649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.261852 (E_RNA) where: Base-Base interactions energy: -440.229 where: short stacking energy: -169.527 Base-Backbone interact. energy: -0.000 local terms energy: -160.032631 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -584.475660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.475660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811168 (E_RNA) where: Base-Base interactions energy: -426.491 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.006 local terms energy: -158.314107 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -50.785 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: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -554.374902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675994 (E_RNA) where: Base-Base interactions energy: -403.901 where: short stacking energy: -146.907 Base-Backbone interact. energy: 0.787 local terms energy: -151.561999 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -43.958 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -522.287608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.287608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.215293 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -149.888 Base-Backbone interact. energy: -1.212 local terms energy: -129.566054 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -34.312 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -529.291734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.291734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871810 (E_RNA) where: Base-Base interactions energy: -385.150 where: short stacking energy: -146.509 Base-Backbone interact. energy: -1.152 local terms energy: -146.570109 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 3.580 (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: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -509.356344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.356344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.223413 (E_RNA) where: Base-Base interactions energy: -376.617 where: short stacking energy: -133.371 Base-Backbone interact. energy: 0.322 local terms energy: -133.928625 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -503.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.697745 (E_RNA) where: Base-Base interactions energy: -377.223 where: short stacking energy: -133.249 Base-Backbone interact. energy: -0.549 local terms energy: -127.926512 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -419.148481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.148481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.113433 (E_RNA) where: Base-Base interactions energy: -316.698 where: short stacking energy: -107.130 Base-Backbone interact. energy: 1.828 local terms energy: -107.243517 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -612.096876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.096876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.271355 (E_RNA) where: Base-Base interactions energy: -446.954 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.041 local terms energy: -165.276531 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -52.262 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -599.664508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.664508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.792751 (E_RNA) where: Base-Base interactions energy: -445.932 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.536 local terms energy: -153.523277 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -602.260565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.260565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.408747 (E_RNA) where: Base-Base interactions energy: -439.126 where: short stacking energy: -171.052 Base-Backbone interact. energy: -0.291 local terms energy: -162.990925 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -579.060106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.060106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.263887 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.001 local terms energy: -155.710882 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -537.938033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.938033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.150846 (E_RNA) where: Base-Base interactions energy: -405.399 where: short stacking energy: -152.016 Base-Backbone interact. energy: 3.703 local terms energy: -136.455381 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -547.191360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.191360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616934 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -150.345 Base-Backbone interact. energy: 4.226 local terms energy: -144.116617 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -522.345496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.345496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.929734 (E_RNA) where: Base-Base interactions energy: -388.017 where: short stacking energy: -138.448 Base-Backbone interact. energy: 0.504 local terms energy: -136.416887 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -486.687853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.782585 (E_RNA) where: Base-Base interactions energy: -356.544 where: short stacking energy: -127.764 Base-Backbone interact. energy: 2.670 local terms energy: -133.908463 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -504.978367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.978367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.207702 (E_RNA) where: Base-Base interactions energy: -377.876 where: short stacking energy: -139.421 Base-Backbone interact. energy: 1.620 local terms energy: -129.951922 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -37.768 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: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -421.183281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.183281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.884635 (E_RNA) where: Base-Base interactions energy: -311.925 where: short stacking energy: -117.497 Base-Backbone interact. energy: 0.117 local terms energy: -114.076993 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -29.641 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -613.153458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.153458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.373494 (E_RNA) where: Base-Base interactions energy: -450.823 where: short stacking energy: -174.054 Base-Backbone interact. energy: -0.156 local terms energy: -162.394023 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.851 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -604.811255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.811255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816994 (E_RNA) where: Base-Base interactions energy: -439.871 where: short stacking energy: -171.088 Base-Backbone interact. energy: -0.001 local terms energy: -164.945154 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -52.434 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -600.613048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.613048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.909027 (E_RNA) where: Base-Base interactions energy: -442.129 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.000 local terms energy: -158.779343 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -50.051 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -592.559954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.559954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659648 (E_RNA) where: Base-Base interactions energy: -429.197 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.003 local terms energy: -163.459581 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -543.675061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.675061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.797997 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -150.698 Base-Backbone interact. energy: 0.535 local terms energy: -134.945674 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -545.691496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.691496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.326001 (E_RNA) where: Base-Base interactions energy: -410.796 where: short stacking energy: -149.527 Base-Backbone interact. energy: 1.846 local terms energy: -137.376284 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -531.480123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.480123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727886 (E_RNA) where: Base-Base interactions energy: -399.894 where: short stacking energy: -146.044 Base-Backbone interact. energy: 1.839 local terms energy: -133.673496 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -507.561724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.561724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.165877 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -146.813 Base-Backbone interact. energy: 2.108 local terms energy: -114.392706 where: bonds (distance) C4'-P energy: -9.285 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -495.596530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.596530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870808 (E_RNA) where: Base-Base interactions energy: -366.986 where: short stacking energy: -130.992 Base-Backbone interact. energy: -1.374 local terms energy: -129.510525 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -417.468395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.468395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.615721 (E_RNA) where: Base-Base interactions energy: -321.675 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.754 local terms energy: -107.754098 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 11.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.913542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.913542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.115662 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.001 local terms energy: -165.679669 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -602.520267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.520267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.952699 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.001 local terms energy: -158.491694 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.427 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -595.731840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.731840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070556 (E_RNA) where: Base-Base interactions energy: -442.262 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.005 local terms energy: -153.803657 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -605.970385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283542 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -168.843 Base-Backbone interact. energy: -0.330 local terms energy: -161.774426 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -544.482558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602150 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -150.110 Base-Backbone interact. energy: -0.063 local terms energy: -140.169287 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -39.935 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: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -534.070073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.070073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.797142 (E_RNA) where: Base-Base interactions energy: -400.161 where: short stacking energy: -145.790 Base-Backbone interact. energy: 1.122 local terms energy: -135.759055 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -38.317 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: 106 Temperature: 1.200000 Total energy: -532.528272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.528272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.010278 (E_RNA) where: Base-Base interactions energy: -390.081 where: short stacking energy: -141.003 Base-Backbone interact. energy: 0.893 local terms energy: -143.821387 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -506.982801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.982801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.641033 (E_RNA) where: Base-Base interactions energy: -383.350 where: short stacking energy: -141.939 Base-Backbone interact. energy: 2.098 local terms energy: -126.388662 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -508.613865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.613865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.780031 (E_RNA) where: Base-Base interactions energy: -374.783 where: short stacking energy: -140.692 Base-Backbone interact. energy: 1.394 local terms energy: -137.391503 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -397.123190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.123190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.897208 (E_RNA) where: Base-Base interactions energy: -296.944 where: short stacking energy: -114.991 Base-Backbone interact. energy: 2.776 local terms energy: -112.027321 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 7.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -614.589210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.589210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.719145 (E_RNA) where: Base-Base interactions energy: -452.355 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.001 local terms energy: -162.362734 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -605.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570437 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.041 local terms energy: -162.043062 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -49.756 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: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -599.548609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.548609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816896 (E_RNA) where: Base-Base interactions energy: -440.470 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.000 local terms energy: -159.346710 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -50.969 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -596.147184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.147184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470980 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.157 local terms energy: -171.883731 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.951 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: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -547.457841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.457841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272903 (E_RNA) where: Base-Base interactions energy: -406.635 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.061 local terms energy: -141.576507 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -531.792916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.792916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.807307 (E_RNA) where: Base-Base interactions energy: -394.836 where: short stacking energy: -147.913 Base-Backbone interact. energy: 1.556 local terms energy: -139.527763 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -526.105877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.105877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.709549 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -138.747 Base-Backbone interact. energy: 1.702 local terms energy: -132.650235 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -506.447699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.447699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.619616 (E_RNA) where: Base-Base interactions energy: -369.810 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.051 local terms energy: -137.759021 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -485.869315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.869315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170339 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -134.540 Base-Backbone interact. energy: -0.837 local terms energy: -126.201362 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -417.292520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.292520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.938490 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -115.083 Base-Backbone interact. energy: 0.419 local terms energy: -107.840931 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -608.015782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.015782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.065551 (E_RNA) where: Base-Base interactions energy: -448.930 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.000 local terms energy: -159.135165 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -603.074679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.074679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.445683 (E_RNA) where: Base-Base interactions energy: -441.396 where: short stacking energy: -172.475 Base-Backbone interact. energy: -0.003 local terms energy: -162.046458 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -600.824192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.824192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.889570 (E_RNA) where: Base-Base interactions energy: -440.580 where: short stacking energy: -169.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.132692 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -604.810476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.810476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.199783 (E_RNA) where: Base-Base interactions energy: -433.899 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.001 local terms energy: -171.299762 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -51.472 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: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -529.648279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.648279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.148889 (E_RNA) where: Base-Base interactions energy: -389.095 where: short stacking energy: -145.998 Base-Backbone interact. energy: 1.464 local terms energy: -145.518056 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -538.527013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313769 (E_RNA) where: Base-Base interactions energy: -401.346 where: short stacking energy: -151.647 Base-Backbone interact. energy: -0.369 local terms energy: -137.795123 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -42.168 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -514.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.976918 (E_RNA) where: Base-Base interactions energy: -375.166 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.056 local terms energy: -140.755816 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -36.461 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -515.762949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.678420 (E_RNA) where: Base-Base interactions energy: -382.183 where: short stacking energy: -144.476 Base-Backbone interact. energy: 1.152 local terms energy: -135.647128 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -502.805833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.805833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.577372 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -136.929 Base-Backbone interact. energy: 9.029 local terms energy: -134.071563 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -403.841068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.841068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.717996 (E_RNA) where: Base-Base interactions energy: -298.411 where: short stacking energy: -102.529 Base-Backbone interact. energy: -1.360 local terms energy: -106.946746 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -605.970125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.970125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.166967 (E_RNA) where: Base-Base interactions energy: -441.923 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.001 local terms energy: -164.243090 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.910 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -609.297716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.297716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.546299 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.002 local terms energy: -164.009683 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.708 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -594.863414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.863414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290259 (E_RNA) where: Base-Base interactions energy: -431.728 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.000 local terms energy: -163.562325 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -47.369 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: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -611.755973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.755973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.814585 (E_RNA) where: Base-Base interactions energy: -448.764 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.001 local terms energy: -163.049445 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -546.506945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.506945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652863 (E_RNA) where: Base-Base interactions energy: -408.467 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.455 local terms energy: -137.730516 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -538.099417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764554 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -148.859 Base-Backbone interact. energy: -0.194 local terms energy: -143.032950 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -520.553370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.553370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.292342 (E_RNA) where: Base-Base interactions energy: -382.196 where: short stacking energy: -136.645 Base-Backbone interact. energy: -0.212 local terms energy: -138.884673 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -510.404158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.312302 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -138.043 Base-Backbone interact. energy: -0.626 local terms energy: -136.890670 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -515.477094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.477094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967136 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.665 local terms energy: -123.830800 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -37.106 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: 109 Temperature: 1.350000 Total energy: -411.899759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.899759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.197195 (E_RNA) where: Base-Base interactions energy: -307.741 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.795 local terms energy: -109.660564 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -611.058917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.058917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.256390 (E_RNA) where: Base-Base interactions energy: -441.654 where: short stacking energy: -174.225 Base-Backbone interact. energy: -0.001 local terms energy: -170.526111 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -597.734401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.734401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.914475 (E_RNA) where: Base-Base interactions energy: -446.507 where: short stacking energy: -169.725 Base-Backbone interact. energy: -0.008 local terms energy: -151.399456 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.969 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: 110 Temperature: 1.000000 Total energy: -597.181328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.181328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.693010 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.004 local terms energy: -153.988324 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -590.837351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.980250 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.001 local terms energy: -158.623710 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.408 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: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -546.211834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.552548 (E_RNA) where: Base-Base interactions energy: -407.226 where: short stacking energy: -146.439 Base-Backbone interact. energy: 0.973 local terms energy: -140.299983 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -39.026 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: 110 Temperature: 1.150000 Total energy: -548.862642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.862642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.720015 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.120 local terms energy: -151.359357 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -41.910 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -513.977405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.380203 (E_RNA) where: Base-Base interactions energy: -385.379 where: short stacking energy: -139.017 Base-Backbone interact. energy: 0.638 local terms energy: -134.639250 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -500.709469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.709469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.489935 (E_RNA) where: Base-Base interactions energy: -373.442 where: short stacking energy: -143.696 Base-Backbone interact. energy: 2.831 local terms energy: -132.879136 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -524.934231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.934231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972795 (E_RNA) where: Base-Base interactions energy: -394.761 where: short stacking energy: -148.490 Base-Backbone interact. energy: 0.983 local terms energy: -132.195660 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -405.639795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.639795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.117370 (E_RNA) where: Base-Base interactions energy: -310.720 where: short stacking energy: -106.022 Base-Backbone interact. energy: -0.334 local terms energy: -99.063648 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -609.847022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.847022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.901257 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.001 local terms energy: -172.201976 where: bonds (distance) C4'-P energy: -32.713 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -608.587826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.587826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.843684 (E_RNA) where: Base-Base interactions energy: -445.663 where: short stacking energy: -169.979 Base-Backbone interact. energy: -0.001 local terms energy: -163.179530 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -51.055 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -584.294111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455008 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.003 local terms energy: -155.853531 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -547.715401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.715401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166536 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -150.112 Base-Backbone interact. energy: 1.025 local terms energy: -143.480446 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -584.042979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.471865 (E_RNA) where: Base-Base interactions energy: -429.807 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.000 local terms energy: -154.664866 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.529 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -548.583612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.583612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.177797 (E_RNA) where: Base-Base interactions energy: -406.317 where: short stacking energy: -151.089 Base-Backbone interact. energy: 1.331 local terms energy: -144.192116 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -40.880 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: 111 Temperature: 1.200000 Total energy: -510.484410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.484410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.819516 (E_RNA) where: Base-Base interactions energy: -376.257 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.130 local terms energy: -135.432495 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -513.407286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.407286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.180543 (E_RNA) where: Base-Base interactions energy: -376.543 where: short stacking energy: -136.147 Base-Backbone interact. energy: -0.394 local terms energy: -137.243075 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -489.263849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.263849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.481583 (E_RNA) where: Base-Base interactions energy: -365.349 where: short stacking energy: -138.958 Base-Backbone interact. energy: 2.751 local terms energy: -128.882839 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -410.609408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.609408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.463356 (E_RNA) where: Base-Base interactions energy: -298.289 where: short stacking energy: -106.283 Base-Backbone interact. energy: -0.507 local terms energy: -118.668241 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 6.854 (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: 112 Temperature: 0.900000 Total energy: -611.580639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.580639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.756524 (E_RNA) where: Base-Base interactions energy: -443.637 where: short stacking energy: -168.949 Base-Backbone interact. energy: -0.002 local terms energy: -168.132597 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -608.514187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.514187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.766216 (E_RNA) where: Base-Base interactions energy: -445.692 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.001 local terms energy: -163.073600 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -598.754983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.754983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.260769 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.010 local terms energy: -161.521326 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -49.310 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -559.682277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.682277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.335450 (E_RNA) where: Base-Base interactions energy: -406.578 where: short stacking energy: -153.443 Base-Backbone interact. energy: 0.726 local terms energy: -154.483010 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -40.423 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -582.165096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.222368 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.043 local terms energy: -150.496597 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -558.064607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.064607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.679607 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.254 local terms energy: -159.285310 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -43.100 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: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -537.127938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699947 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -141.644 Base-Backbone interact. energy: 1.112 local terms energy: -150.978514 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -501.161967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.161967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.619350 (E_RNA) where: Base-Base interactions energy: -375.823 where: short stacking energy: -136.763 Base-Backbone interact. energy: 0.075 local terms energy: -127.871328 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -37.924 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: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -497.111166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.111166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689309 (E_RNA) where: Base-Base interactions energy: -382.758 where: short stacking energy: -140.876 Base-Backbone interact. energy: 1.464 local terms energy: -116.395372 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -35.008 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -404.173894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.173894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.989889 (E_RNA) where: Base-Base interactions energy: -297.039 where: short stacking energy: -109.790 Base-Backbone interact. energy: -1.020 local terms energy: -110.930792 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -29.193 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: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -610.234812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.234812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614117 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -172.763 Base-Backbone interact. energy: -0.000 local terms energy: -167.106600 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -601.798125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.798125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.997317 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.002 local terms energy: -156.585605 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -589.168259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787396 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -167.319 Base-Backbone interact. energy: -0.001 local terms energy: -155.610164 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -578.610557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.067951 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.000 local terms energy: -147.995079 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -554.359919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.517078 (E_RNA) where: Base-Base interactions energy: -418.483 where: short stacking energy: -157.653 Base-Backbone interact. energy: 0.768 local terms energy: -136.801473 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -548.871878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.871878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.396115 (E_RNA) where: Base-Base interactions energy: -401.311 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.064 local terms energy: -148.021260 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -43.736 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: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -536.998117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.998117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014748 (E_RNA) where: Base-Base interactions energy: -398.512 where: short stacking energy: -142.706 Base-Backbone interact. energy: 0.850 local terms energy: -140.353151 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -503.761608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.761608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.838855 (E_RNA) where: Base-Base interactions energy: -364.671 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.193 local terms energy: -140.974386 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -490.718099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.718099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893598 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.420 local terms energy: -125.617714 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 5.175 (S_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: 113 Temperature: 1.350000 Total energy: -397.412056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.412056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.299361 (E_RNA) where: Base-Base interactions energy: -286.781 where: short stacking energy: -108.445 Base-Backbone interact. energy: 5.249 local terms energy: -128.767265 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 12.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -608.634983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.634983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.878458 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.001 local terms energy: -159.475270 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.154 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: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -603.892007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.137898 (E_RNA) where: Base-Base interactions energy: -446.237 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.002 local terms energy: -159.935628 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -601.944413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.944413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321444 (E_RNA) where: Base-Base interactions energy: -441.703 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.001 local terms energy: -160.706044 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -590.293955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.293955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.474850 (E_RNA) where: Base-Base interactions energy: -432.647 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -157.826345 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.833 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -551.488585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.158798 (E_RNA) where: Base-Base interactions energy: -411.497 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.285 local terms energy: -140.375941 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -548.700688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.700688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492868 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.095 local terms energy: -149.865467 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -42.556 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -524.811634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.443945 (E_RNA) where: Base-Base interactions energy: -388.049 where: short stacking energy: -149.112 Base-Backbone interact. energy: 0.451 local terms energy: -138.845839 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -521.009324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.009324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.456774 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -141.667 Base-Backbone interact. energy: 3.206 local terms energy: -132.190825 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -497.465827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.465827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.634026 (E_RNA) where: Base-Base interactions energy: -378.706 where: short stacking energy: -137.030 Base-Backbone interact. energy: -0.521 local terms energy: -120.406846 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -428.018230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.018230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.821165 (E_RNA) where: Base-Base interactions energy: -326.386 where: short stacking energy: -110.932 Base-Backbone interact. energy: 0.161 local terms energy: -105.596114 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -28.846 Dist. restrs. and SS energy: 3.803 (S_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: 115 Temperature: 0.900000 Total energy: -610.976937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.976937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.089311 (E_RNA) where: Base-Base interactions energy: -448.421 where: short stacking energy: -176.637 Base-Backbone interact. energy: -0.576 local terms energy: -162.091962 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -49.545 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: 115 Temperature: 0.950000 Total energy: -606.953860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.953860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.097055 (E_RNA) where: Base-Base interactions energy: -443.265 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.042 local terms energy: -163.790020 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.496 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: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -596.666067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.666067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071792 (E_RNA) where: Base-Base interactions energy: -438.664 where: short stacking energy: -168.371 Base-Backbone interact. energy: -0.003 local terms energy: -158.405256 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -591.212931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.212931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.697189 (E_RNA) where: Base-Base interactions energy: -439.237 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.002 local terms energy: -152.457583 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -51.559 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -549.406325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890284 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -156.680 Base-Backbone interact. energy: 0.859 local terms energy: -145.022159 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -542.393950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.393950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.833266 (E_RNA) where: Base-Base interactions energy: -400.346 where: short stacking energy: -152.676 Base-Backbone interact. energy: -0.092 local terms energy: -142.395900 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.516 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -519.854196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.854196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.524715 (E_RNA) where: Base-Base interactions energy: -382.733 where: short stacking energy: -142.820 Base-Backbone interact. energy: 3.167 local terms energy: -141.958129 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -511.778327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.778327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.056907 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -139.460 Base-Backbone interact. energy: 2.511 local terms energy: -133.987260 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -501.912285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.912285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381269 (E_RNA) where: Base-Base interactions energy: -374.551 where: short stacking energy: -134.124 Base-Backbone interact. energy: -0.503 local terms energy: -129.327869 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 2.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -410.830295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.830295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.643725 (E_RNA) where: Base-Base interactions energy: -317.258 where: short stacking energy: -111.546 Base-Backbone interact. energy: 5.384 local terms energy: -105.770401 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -607.837017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.837017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.057550 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.046 local terms energy: -170.458270 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -602.686073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.936444 (E_RNA) where: Base-Base interactions energy: -438.699 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.156 local terms energy: -164.080710 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -605.796340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.108904 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.002 local terms energy: -171.118170 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -592.478261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.478261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553001 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.001 local terms energy: -154.183476 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -48.821 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -545.536621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.536621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941071 (E_RNA) where: Base-Base interactions energy: -401.934 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.016 local terms energy: -145.134788 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -556.240089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.240089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.651667 (E_RNA) where: Base-Base interactions energy: -406.980 where: short stacking energy: -152.642 Base-Backbone interact. energy: 1.942 local terms energy: -151.613239 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -42.052 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: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -513.459345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.459345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.832303 (E_RNA) where: Base-Base interactions energy: -380.357 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.495 local terms energy: -134.091349 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 1.373 (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: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -502.952013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.952013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.223953 (E_RNA) where: Base-Base interactions energy: -370.383 where: short stacking energy: -129.032 Base-Backbone interact. energy: 1.767 local terms energy: -136.608062 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -500.744518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.744518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.459821 (E_RNA) where: Base-Base interactions energy: -382.960 where: short stacking energy: -132.680 Base-Backbone interact. energy: -0.436 local terms energy: -118.063987 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -390.395347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.395347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.388891 (E_RNA) where: Base-Base interactions energy: -296.339 where: short stacking energy: -104.650 Base-Backbone interact. energy: -0.974 local terms energy: -101.076377 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -607.851607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885121 (E_RNA) where: Base-Base interactions energy: -446.351 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.156 local terms energy: -161.378375 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -599.060608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398963 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.860 local terms energy: -160.159457 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -599.339067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.339067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.768540 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.000 local terms energy: -160.543035 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -49.967 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: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -602.498728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.498728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741634 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -166.794095 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -548.883013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352018 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -150.700 Base-Backbone interact. energy: 0.395 local terms energy: -145.962921 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -560.585278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.585278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.891452 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.252 local terms energy: -146.813312 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -504.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.769048 (E_RNA) where: Base-Base interactions energy: -365.397 where: short stacking energy: -138.998 Base-Backbone interact. energy: 1.465 local terms energy: -143.836674 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -519.027938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.027938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.987613 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -142.860 Base-Backbone interact. energy: 3.170 local terms energy: -135.006663 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -504.243693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.243693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.997287 (E_RNA) where: Base-Base interactions energy: -370.642 where: short stacking energy: -133.879 Base-Backbone interact. energy: -0.543 local terms energy: -133.812088 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -393.334262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.334262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.979497 (E_RNA) where: Base-Base interactions energy: -290.253 where: short stacking energy: -108.017 Base-Backbone interact. energy: -0.881 local terms energy: -108.844919 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -31.408 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -610.775821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.775821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.874752 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.041 local terms energy: -163.815398 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.651 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -607.947224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.947224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.348578 (E_RNA) where: Base-Base interactions energy: -441.334 where: short stacking energy: -170.977 Base-Backbone interact. energy: -0.123 local terms energy: -166.891554 where: bonds (distance) C4'-P energy: -32.296 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -47.729 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: 118 Temperature: 1.000000 Total energy: -603.384700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.384700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.763089 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.002 local terms energy: -170.145139 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -587.138662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.138662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.593174 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.000 local terms energy: -159.723625 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -559.036531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.036531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598369 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.095 local terms energy: -149.000490 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -540.659715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086005 (E_RNA) where: Base-Base interactions energy: -397.839 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.074 local terms energy: -143.173703 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -506.242411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.242411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060770 (E_RNA) where: Base-Base interactions energy: -378.796 where: short stacking energy: -131.272 Base-Backbone interact. energy: 2.072 local terms energy: -133.337152 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -498.520958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.520958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.961403 (E_RNA) where: Base-Base interactions energy: -368.838 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.050 local terms energy: -131.073500 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -527.870164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.870164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.747359 (E_RNA) where: Base-Base interactions energy: -392.445 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.208 local terms energy: -136.094141 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -393.257321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.257321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.050653 (E_RNA) where: Base-Base interactions energy: -300.188 where: short stacking energy: -104.060 Base-Backbone interact. energy: 1.794 local terms energy: -100.656601 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -25.532 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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -609.807675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.807675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.948495 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -170.185 Base-Backbone interact. energy: -0.003 local terms energy: -166.318044 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -52.618 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -604.455661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.455661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.819317 (E_RNA) where: Base-Base interactions energy: -435.536 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.001 local terms energy: -169.282413 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -50.483 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: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -596.341820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.341820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.391848 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.000 local terms energy: -157.397063 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -48.997 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -578.167544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.167544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.377211 (E_RNA) where: Base-Base interactions energy: -426.975 where: short stacking energy: -161.297 Base-Backbone interact. energy: -0.761 local terms energy: -150.640739 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.166 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -557.168821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656052 (E_RNA) where: Base-Base interactions energy: -413.366 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.112 local terms energy: -144.178730 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -42.690 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: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -535.478655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.883889 (E_RNA) where: Base-Base interactions energy: -390.940 where: short stacking energy: -148.959 Base-Backbone interact. energy: 2.206 local terms energy: -147.149553 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -507.185568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.185568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.922999 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -141.604 Base-Backbone interact. energy: 2.046 local terms energy: -138.430273 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -527.332854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.332854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.804890 (E_RNA) where: Base-Base interactions energy: -387.331 where: short stacking energy: -145.083 Base-Backbone interact. energy: 0.311 local terms energy: -142.784018 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -40.323 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -485.879868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.879868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.413289 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -137.499 Base-Backbone interact. energy: 1.416 local terms energy: -115.266263 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -401.027419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.027419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.528786 (E_RNA) where: Base-Base interactions energy: -301.716 where: short stacking energy: -109.521 Base-Backbone interact. energy: -1.121 local terms energy: -107.691968 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 9.501 (S_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: -618.166892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.166892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.277518 (E_RNA) where: Base-Base interactions energy: -453.757 where: short stacking energy: -172.920 Base-Backbone interact. energy: -0.001 local terms energy: -164.520093 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -600.508633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.508633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.773371 (E_RNA) where: Base-Base interactions energy: -441.261 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.001 local terms energy: -160.665084 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -589.894922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.894922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120161 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.001 local terms energy: -153.495025 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -593.478896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.478896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.862829 (E_RNA) where: Base-Base interactions energy: -436.773 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.001 local terms energy: -157.089054 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.718 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: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -549.313408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.313408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.761867 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -146.942 Base-Backbone interact. energy: -0.295 local terms energy: -150.587810 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -540.022432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.022432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.859809 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -150.576 Base-Backbone interact. energy: 0.347 local terms energy: -142.853819 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -525.567553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.567553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.607893 (E_RNA) where: Base-Base interactions energy: -389.130 where: short stacking energy: -147.789 Base-Backbone interact. energy: 0.054 local terms energy: -137.532288 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -495.111138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.111138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.495643 (E_RNA) where: Base-Base interactions energy: -372.023 where: short stacking energy: -135.940 Base-Backbone interact. energy: -0.283 local terms energy: -126.189553 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -490.024510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.024510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.908316 (E_RNA) where: Base-Base interactions energy: -352.538 where: short stacking energy: -132.544 Base-Backbone interact. energy: 1.228 local terms energy: -142.597939 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -389.400028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.938645 (E_RNA) where: Base-Base interactions energy: -282.814 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.335 local terms energy: -116.789064 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 10.539 (S_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: -609.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.680669 (E_RNA) where: Base-Base interactions energy: -445.149 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.002 local terms energy: -164.529673 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -611.941880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.941880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.170280 (E_RNA) where: Base-Base interactions energy: -448.389 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.042 local terms energy: -164.968213 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -601.075610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.075610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.169613 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.001 local terms energy: -156.928210 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -566.336374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.336374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.569744 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -155.138 Base-Backbone interact. energy: 0.182 local terms energy: -150.661102 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -44.427 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -596.242932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.242932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.470079 (E_RNA) where: Base-Base interactions energy: -438.373 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.239 local terms energy: -157.857946 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -48.413 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -535.262746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.262746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.743181 (E_RNA) where: Base-Base interactions energy: -393.725 where: short stacking energy: -147.603 Base-Backbone interact. energy: 0.216 local terms energy: -142.234830 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -38.147 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -532.158122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.843235 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.732 local terms energy: -131.755385 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -496.482742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.482742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.533263 (E_RNA) where: Base-Base interactions energy: -369.077 where: short stacking energy: -142.483 Base-Backbone interact. energy: 0.152 local terms energy: -130.608794 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -490.189251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.189251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.935415 (E_RNA) where: Base-Base interactions energy: -359.640 where: short stacking energy: -132.466 Base-Backbone interact. energy: -1.479 local terms energy: -130.815813 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -383.193824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.219661 (E_RNA) where: Base-Base interactions energy: -283.987 where: short stacking energy: -100.361 Base-Backbone interact. energy: 0.139 local terms energy: -112.371436 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 13.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -611.130958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.130958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.160158 (E_RNA) where: Base-Base interactions energy: -454.380 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.001 local terms energy: -156.779105 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -603.278923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.278923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524361 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -163.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.800353 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.460 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: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -601.536259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.846483 (E_RNA) where: Base-Base interactions energy: -434.928 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.002 local terms energy: -166.916980 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.124 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -562.855101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.909216 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.067 local terms energy: -148.568135 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -591.127458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.127458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.431238 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -162.471 Base-Backbone interact. energy: -0.000 local terms energy: -161.905298 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -51.181 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: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -533.730097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758503 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -151.415 Base-Backbone interact. energy: 0.214 local terms energy: -137.949863 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -511.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.564149 (E_RNA) where: Base-Base interactions energy: -379.201 where: short stacking energy: -131.344 Base-Backbone interact. energy: 3.114 local terms energy: -136.476346 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -38.003 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -536.144322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.144322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.913439 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -143.203 Base-Backbone interact. energy: 0.439 local terms energy: -133.297542 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -490.907925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.907925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.412402 (E_RNA) where: Base-Base interactions energy: -365.386 where: short stacking energy: -136.101 Base-Backbone interact. energy: 0.062 local terms energy: -127.088364 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -36.724 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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -375.084372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.084372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.265901 (E_RNA) where: Base-Base interactions energy: -274.889 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.903 local terms energy: -105.474249 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -22.009 Dist. restrs. and SS energy: 6.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -607.609127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.609127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939167 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -169.806 Base-Backbone interact. energy: -0.001 local terms energy: -169.000813 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -597.867355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.867355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106670 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.290 local terms energy: -158.448751 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -599.769819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.965147 (E_RNA) where: Base-Base interactions energy: -437.988 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.001 local terms energy: -161.975693 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -599.405865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.535046 (E_RNA) where: Base-Base interactions energy: -434.350 where: short stacking energy: -166.507 Base-Backbone interact. energy: -0.001 local terms energy: -165.183225 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -50.580 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -560.682741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857603 (E_RNA) where: Base-Base interactions energy: -420.143 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.035 local terms energy: -140.679789 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -531.088773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.088773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.910406 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -146.366 Base-Backbone interact. energy: -1.437 local terms energy: -131.896673 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -40.029 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -523.628130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.018658 (E_RNA) where: Base-Base interactions energy: -381.712 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.176 local terms energy: -143.129862 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -530.873120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.873120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.503104 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -144.092 Base-Backbone interact. energy: 1.986 local terms energy: -138.756548 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -41.197 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: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -504.426132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.969146 (E_RNA) where: Base-Base interactions energy: -375.204 where: short stacking energy: -135.288 Base-Backbone interact. energy: 1.252 local terms energy: -131.017147 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -394.946539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.946539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.375492 (E_RNA) where: Base-Base interactions energy: -304.125 where: short stacking energy: -108.522 Base-Backbone interact. energy: 6.688 local terms energy: -103.937746 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -608.341725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.341725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674439 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.000 local terms energy: -168.853462 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -604.700488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.791652 (E_RNA) where: Base-Base interactions energy: -445.755 where: short stacking energy: -171.797 Base-Backbone interact. energy: -0.331 local terms energy: -158.706031 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -593.990542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.990542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257220 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.001 local terms energy: -156.388498 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -49.794 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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -587.221619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.221619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560942 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.004 local terms energy: -164.161486 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -548.280133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.280133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.636823 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.195 local terms energy: -144.095536 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -39.512 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: 124 Temperature: 1.150000 Total energy: -532.681270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.681270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195416 (E_RNA) where: Base-Base interactions energy: -398.821 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.206 local terms energy: -134.167509 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -527.109863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957745 (E_RNA) where: Base-Base interactions energy: -378.557 where: short stacking energy: -136.094 Base-Backbone interact. energy: -0.171 local terms energy: -149.230107 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -508.214452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.214452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.897388 (E_RNA) where: Base-Base interactions energy: -387.109 where: short stacking energy: -140.499 Base-Backbone interact. energy: 0.402 local terms energy: -122.189841 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -38.526 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: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -511.606568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.606568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.721937 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -130.249 Base-Backbone interact. energy: 1.219 local terms energy: -141.231774 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -397.659317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.659317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.249331 (E_RNA) where: Base-Base interactions energy: -298.020 where: short stacking energy: -110.215 Base-Backbone interact. energy: 5.741 local terms energy: -111.970243 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 6.590 (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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -611.558592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.558592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.064278 (E_RNA) where: Base-Base interactions energy: -445.939 where: short stacking energy: -173.840 Base-Backbone interact. energy: -0.123 local terms energy: -166.002223 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -608.041616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.041616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737278 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -167.934 Base-Backbone interact. energy: -0.000 local terms energy: -170.955182 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -601.627188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739119 (E_RNA) where: Base-Base interactions energy: -438.879 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.000 local terms energy: -162.860179 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -49.951 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: 1 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -582.950606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.950606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.183426 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.002 local terms energy: -155.285706 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -46.696 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -551.326096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.326096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.897583 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.024 local terms energy: -129.584835 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -535.811895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.557947 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.536 local terms energy: -132.307305 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -520.602579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.602579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.857209 (E_RNA) where: Base-Base interactions energy: -386.726 where: short stacking energy: -138.036 Base-Backbone interact. energy: -0.677 local terms energy: -133.454650 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -527.881594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.881594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.373752 (E_RNA) where: Base-Base interactions energy: -384.628 where: short stacking energy: -135.214 Base-Backbone interact. energy: -1.471 local terms energy: -143.275460 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -489.898794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.898794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928029 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -129.873 Base-Backbone interact. energy: 6.509 local terms energy: -127.667616 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -403.008877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.008877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.570149 (E_RNA) where: Base-Base interactions energy: -301.529 where: short stacking energy: -104.932 Base-Backbone interact. energy: -0.482 local terms energy: -107.558424 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -10.811 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -27.248 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -607.189766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.506277 (E_RNA) where: Base-Base interactions energy: -448.926 where: short stacking energy: -172.018 Base-Backbone interact. energy: -0.087 local terms energy: -158.493121 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -596.593220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.593220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.696585 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -174.398 Base-Backbone interact. energy: -0.001 local terms energy: -151.816618 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -49.970 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -598.281520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.511584 (E_RNA) where: Base-Base interactions energy: -443.500 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.001 local terms energy: -155.009760 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.475 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: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -597.907298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.907298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.462966 (E_RNA) where: Base-Base interactions energy: -438.861 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.000 local terms energy: -159.601816 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -552.481830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.990881 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.101 local terms energy: -143.915919 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -41.660 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -538.183976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.183976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.459099 (E_RNA) where: Base-Base interactions energy: -393.948 where: short stacking energy: -147.694 Base-Backbone interact. energy: 0.058 local terms energy: -144.568478 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -540.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.363905 (E_RNA) where: Base-Base interactions energy: -402.075 where: short stacking energy: -143.352 Base-Backbone interact. energy: 0.444 local terms energy: -139.733081 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -43.087 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: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -512.844232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.844232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.258805 (E_RNA) where: Base-Base interactions energy: -383.754 where: short stacking energy: -139.683 Base-Backbone interact. energy: 1.940 local terms energy: -131.444681 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -38.722 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -491.521818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.521818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.521638 (E_RNA) where: Base-Base interactions energy: -373.596 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.321 local terms energy: -119.771296 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -10.391 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -420.185414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.185414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.087732 (E_RNA) where: Base-Base interactions energy: -314.424 where: short stacking energy: -110.756 Base-Backbone interact. energy: -0.497 local terms energy: -110.167043 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -24.875 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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -613.469997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.469997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.538349 (E_RNA) where: Base-Base interactions energy: -446.155 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.004 local terms energy: -167.379900 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -52.144 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -609.904635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.904635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.071584 (E_RNA) where: Base-Base interactions energy: -443.111 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.124 local terms energy: -166.837056 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -576.531909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.531909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.072421 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -166.383 Base-Backbone interact. energy: -0.575 local terms energy: -143.295205 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -47.334 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -557.500315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.500315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.594862 (E_RNA) where: Base-Base interactions energy: -416.510 where: short stacking energy: -156.177 Base-Backbone interact. energy: 0.136 local terms energy: -141.221426 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -42.018 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -586.110099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.438709 (E_RNA) where: Base-Base interactions energy: -431.515 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.239 local terms energy: -154.685222 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -51.028 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -552.233000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.233000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.693131 (E_RNA) where: Base-Base interactions energy: -412.108 where: short stacking energy: -150.601 Base-Backbone interact. energy: -0.031 local terms energy: -140.800452 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -41.507 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -542.498460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.606645 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -144.709 Base-Backbone interact. energy: 1.168 local terms energy: -149.926607 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -39.866 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -507.660360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.660360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.817929 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -144.256 Base-Backbone interact. energy: 0.856 local terms energy: -131.102292 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -515.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.131514 (E_RNA) where: Base-Base interactions energy: -386.422 where: short stacking energy: -136.514 Base-Backbone interact. energy: -0.580 local terms energy: -129.128793 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -37.200 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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -418.228094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.228094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.810343 (E_RNA) where: Base-Base interactions energy: -305.258 where: short stacking energy: -111.212 Base-Backbone interact. energy: -0.856 local terms energy: -116.696177 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -610.387033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.561608 (E_RNA) where: Base-Base interactions energy: -436.109 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.123 local terms energy: -174.329032 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -601.701090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.034183 (E_RNA) where: Base-Base interactions energy: -444.207 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.282 local terms energy: -157.544844 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -589.480928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706608 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.003 local terms energy: -156.034221 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -548.928065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.928065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.262319 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -152.224 Base-Backbone interact. energy: -0.664 local terms energy: -138.393945 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -40.542 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -555.370497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.370497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480769 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -151.435 Base-Backbone interact. energy: -0.613 local terms energy: -144.263912 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -573.056114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.056114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.387266 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.415 local terms energy: -150.506126 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -46.870 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -533.146328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.146328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.386435 (E_RNA) where: Base-Base interactions energy: -392.393 where: short stacking energy: -139.137 Base-Backbone interact. energy: 3.970 local terms energy: -145.963037 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -44.138 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -504.958641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.958641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640626 (E_RNA) where: Base-Base interactions energy: -383.247 where: short stacking energy: -138.065 Base-Backbone interact. energy: -0.260 local terms energy: -122.133809 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -39.993 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: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -482.601007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.601007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.563244 (E_RNA) where: Base-Base interactions energy: -366.129 where: short stacking energy: -132.018 Base-Backbone interact. energy: 1.888 local terms energy: -119.322069 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -35.980 Dist. restrs. and SS energy: 0.962 (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: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -420.540153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.540153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.378607 (E_RNA) where: Base-Base interactions energy: -308.533 where: short stacking energy: -116.366 Base-Backbone interact. energy: 2.005 local terms energy: -121.021918 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 6.838 (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: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -613.441462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.441462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.843004 (E_RNA) where: Base-Base interactions energy: -443.503 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.568 local terms energy: -169.771976 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -51.952 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: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -598.410065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593115 (E_RNA) where: Base-Base interactions energy: -433.237 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.157 local terms energy: -165.199511 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -49.158 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -600.730334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745375 (E_RNA) where: Base-Base interactions energy: -437.344 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.002 local terms energy: -163.399360 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -556.266725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521227 (E_RNA) where: Base-Base interactions energy: -417.413 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.061 local terms energy: -139.046671 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -38.918 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -546.166865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.166865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.334827 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -153.253 Base-Backbone interact. energy: 1.005 local terms energy: -143.628183 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -582.277065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.277065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.465844 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -155.754 Base-Backbone interact. energy: -0.005 local terms energy: -157.329336 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -550.296437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.775078 (E_RNA) where: Base-Base interactions energy: -407.331 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.172 local terms energy: -143.272945 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -522.890359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.890359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.345423 (E_RNA) where: Base-Base interactions energy: -394.214 where: short stacking energy: -144.563 Base-Backbone interact. energy: -0.941 local terms energy: -128.189824 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -499.880418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.880418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.954924 (E_RNA) where: Base-Base interactions energy: -360.891 where: short stacking energy: -134.248 Base-Backbone interact. energy: -0.863 local terms energy: -139.200814 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -418.720314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.720314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.545444 (E_RNA) where: Base-Base interactions energy: -320.174 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.578 local terms energy: -105.508339 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -608.028026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.028026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243651 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -172.126 Base-Backbone interact. energy: -0.004 local terms energy: -162.535783 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -48.908 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -599.471527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.614056 (E_RNA) where: Base-Base interactions energy: -432.764 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.125 local terms energy: -166.725211 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -49.675 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -565.149606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.149606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328081 (E_RNA) where: Base-Base interactions energy: -426.036 where: short stacking energy: -159.310 Base-Backbone interact. energy: 0.416 local terms energy: -139.707926 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -45.473 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -589.298090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.298090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671323 (E_RNA) where: Base-Base interactions energy: -435.148 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.006 local terms energy: -154.517140 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -595.068144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.068144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.319841 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.003 local terms energy: -164.142093 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -558.841105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.841105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205804 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -153.989 Base-Backbone interact. energy: 1.128 local terms energy: -143.620691 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -519.318714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.318714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.549651 (E_RNA) where: Base-Base interactions energy: -387.380 where: short stacking energy: -138.289 Base-Backbone interact. energy: -0.323 local terms energy: -131.846960 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -512.843796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.843796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.986911 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -148.203 Base-Backbone interact. energy: 1.462 local terms energy: -126.667048 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -500.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.718938 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -142.815 Base-Backbone interact. energy: 1.778 local terms energy: -127.448149 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -412.857611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.857611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.170130 (E_RNA) where: Base-Base interactions energy: -326.743 where: short stacking energy: -112.230 Base-Backbone interact. energy: 0.061 local terms energy: -94.488725 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -609.893952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.893952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057068 (E_RNA) where: Base-Base interactions energy: -441.904 where: short stacking energy: -173.587 Base-Backbone interact. energy: -0.240 local terms energy: -167.913262 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -600.281703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.281703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568513 (E_RNA) where: Base-Base interactions energy: -436.955 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.165 local terms energy: -163.448114 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -563.802341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.802341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.356115 (E_RNA) where: Base-Base interactions energy: -409.165 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.029 local terms energy: -155.162444 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -43.978 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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.137076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.137076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.410588 (E_RNA) where: Base-Base interactions energy: -428.102 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.002 local terms energy: -157.306154 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -48.561 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: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -591.311654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.311654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406350 (E_RNA) where: Base-Base interactions energy: -430.857 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.123 local terms energy: -160.426863 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.690 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -556.450394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242399 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.246 local terms energy: -144.473917 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -43.745 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -504.582409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.582409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168051 (E_RNA) where: Base-Base interactions energy: -372.556 where: short stacking energy: -138.776 Base-Backbone interact. energy: 4.380 local terms energy: -139.991973 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -42.361 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -501.001558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.001558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.001396 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -138.024 Base-Backbone interact. energy: 1.957 local terms energy: -124.429823 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -39.276 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: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -508.035015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.035015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.206158 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -146.746 Base-Backbone interact. energy: 0.176 local terms energy: -120.494085 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -397.053952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.053952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.615410 (E_RNA) where: Base-Base interactions energy: -303.810 where: short stacking energy: -106.940 Base-Backbone interact. energy: 0.372 local terms energy: -100.176874 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -24.586 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: 132 Temperature: 0.900000 Total energy: -617.607628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.607628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.900651 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -173.470 Base-Backbone interact. energy: -0.001 local terms energy: -171.927429 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -604.117934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.503759 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.001 local terms energy: -162.936935 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -52.038 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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -596.085512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.085512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.187226 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.002 local terms energy: -153.947622 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -555.588168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.588168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.450660 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.545 local terms energy: -136.994331 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -41.533 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: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -559.510665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.510665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667507 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.232 local terms energy: -150.689888 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -577.092471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.092471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.561169 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.004 local terms energy: -146.539485 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -50.004 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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -508.371984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.371984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.212510 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -137.488 Base-Backbone interact. energy: -0.465 local terms energy: -132.504539 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -488.430465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.430465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.156476 (E_RNA) where: Base-Base interactions energy: -363.355 where: short stacking energy: -131.773 Base-Backbone interact. energy: 0.847 local terms energy: -126.648738 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -34.590 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -425.491567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.491567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.717408 (E_RNA) where: Base-Base interactions energy: -318.380 where: short stacking energy: -108.474 Base-Backbone interact. energy: 2.269 local terms energy: -113.606726 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -475.968248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.968248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.941875 (E_RNA) where: Base-Base interactions energy: -356.776 where: short stacking energy: -133.672 Base-Backbone interact. energy: -0.227 local terms energy: -121.939000 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -616.530391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.530391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.809795 (E_RNA) where: Base-Base interactions energy: -449.964 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.005 local terms energy: -166.840645 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.405 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: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -606.190491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.190491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.199301 (E_RNA) where: Base-Base interactions energy: -441.243 where: short stacking energy: -171.044 Base-Backbone interact. energy: -0.003 local terms energy: -164.953233 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -50.748 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: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -601.598626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.598626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.895984 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.001 local terms energy: -164.305397 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.919 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: 133 Temperature: 1.050000 Total energy: -567.955192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.955192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.160605 (E_RNA) where: Base-Base interactions energy: -414.969 where: short stacking energy: -150.821 Base-Backbone interact. energy: -1.332 local terms energy: -151.860103 where: bonds (distance) C4'-P energy: -33.151 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -41.294 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -559.912173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.754428 (E_RNA) where: Base-Base interactions energy: -408.356 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.025 local terms energy: -152.373483 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -588.452810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.452810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.652152 (E_RNA) where: Base-Base interactions energy: -428.305 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.035 local terms energy: -160.312180 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -514.652966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.652966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.772605 (E_RNA) where: Base-Base interactions energy: -376.207 where: short stacking energy: -141.487 Base-Backbone interact. energy: 3.776 local terms energy: -143.341971 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -494.612512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.612512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.267289 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.371 local terms energy: -124.806427 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 3.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -445.565354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.565354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.989947 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -107.958 Base-Backbone interact. energy: 3.694 local terms energy: -122.589848 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -26.775 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -494.873509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.151200 (E_RNA) where: Base-Base interactions energy: -377.131 where: short stacking energy: -135.156 Base-Backbone interact. energy: 2.752 local terms energy: -122.772558 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -35.604 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: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -612.326289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.326289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.435122 (E_RNA) where: Base-Base interactions energy: -450.465 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.001 local terms energy: -162.155823 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -598.944311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.944311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.301945 (E_RNA) where: Base-Base interactions energy: -442.266 where: short stacking energy: -171.174 Base-Backbone interact. energy: -0.123 local terms energy: -156.913326 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -602.767920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.062760 (E_RNA) where: Base-Base interactions energy: -437.812 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.001 local terms energy: -165.250139 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.764 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: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -566.049125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.049125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.233137 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.258 local terms energy: -145.518230 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -585.641470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.641470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.056910 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.008 local terms energy: -158.023401 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -50.188 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -546.419887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.419887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690831 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.317 local terms energy: -134.373100 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -528.761471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.761471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.522628 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -135.408 Base-Backbone interact. energy: -0.689 local terms energy: -139.890531 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -493.762916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.762916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478512 (E_RNA) where: Base-Base interactions energy: -369.282 where: short stacking energy: -137.441 Base-Backbone interact. energy: 0.348 local terms energy: -127.544181 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -511.485112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.485112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.540384 (E_RNA) where: Base-Base interactions energy: -381.066 where: short stacking energy: -135.054 Base-Backbone interact. energy: 0.117 local terms energy: -131.591794 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -36.605 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: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -422.024398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.024398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.147639 (E_RNA) where: Base-Base interactions energy: -318.533 where: short stacking energy: -114.924 Base-Backbone interact. energy: 0.826 local terms energy: -108.441388 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -611.943545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.943545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.199120 (E_RNA) where: Base-Base interactions energy: -450.641 where: short stacking energy: -173.607 Base-Backbone interact. energy: -0.000 local terms energy: -161.557366 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -608.486372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.886061 (E_RNA) where: Base-Base interactions energy: -449.723 where: short stacking energy: -175.635 Base-Backbone interact. energy: -0.156 local terms energy: -159.885944 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -597.672787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.672787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.837590 (E_RNA) where: Base-Base interactions energy: -442.329 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.001 local terms energy: -155.507605 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.318 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -592.830237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.481981 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.004 local terms energy: -163.186521 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.125 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: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -563.801771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.801771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267827 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -151.476 Base-Backbone interact. energy: 0.227 local terms energy: -157.245708 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -540.699403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.138301 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -153.088 Base-Backbone interact. energy: 0.709 local terms energy: -133.159003 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -528.891760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.560678 (E_RNA) where: Base-Base interactions energy: -396.083 where: short stacking energy: -146.857 Base-Backbone interact. energy: 2.419 local terms energy: -135.896568 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -515.994022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.467424 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -138.510 Base-Backbone interact. energy: 0.629 local terms energy: -135.753389 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -36.826 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -485.006508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.006508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.712081 (E_RNA) where: Base-Base interactions energy: -371.284 where: short stacking energy: -138.387 Base-Backbone interact. energy: 0.382 local terms energy: -117.546101 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -435.110265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.208153 (E_RNA) where: Base-Base interactions energy: -325.876 where: short stacking energy: -116.164 Base-Backbone interact. energy: -0.512 local terms energy: -112.820373 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 4.098 (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: 136 Temperature: 0.900000 Total energy: -610.206468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.206468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.570589 (E_RNA) where: Base-Base interactions energy: -447.855 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.004 local terms energy: -165.448322 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -604.252736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.252736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383071 (E_RNA) where: Base-Base interactions energy: -445.882 where: short stacking energy: -174.027 Base-Backbone interact. energy: -0.010 local terms energy: -158.491338 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -52.344 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -601.580051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.580051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.707800 (E_RNA) where: Base-Base interactions energy: -442.259 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.122 local terms energy: -159.326982 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -597.774167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.964821 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.002 local terms energy: -161.058416 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.903 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: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -560.026455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546561 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -153.548 Base-Backbone interact. energy: -0.133 local terms energy: -147.194730 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -41.097 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -561.124555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562991 (E_RNA) where: Base-Base interactions energy: -409.138 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.455 local terms energy: -151.969654 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -537.144217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.557475 (E_RNA) where: Base-Base interactions energy: -409.363 where: short stacking energy: -150.422 Base-Backbone interact. energy: -0.568 local terms energy: -127.625828 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -39.897 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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -495.443723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.443723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.091314 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -134.582 Base-Backbone interact. energy: -0.061 local terms energy: -130.406563 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 2.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -497.176769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.176769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.331554 (E_RNA) where: Base-Base interactions energy: -364.403 where: short stacking energy: -141.508 Base-Backbone interact. energy: -0.223 local terms energy: -136.347166 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -415.737527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.737527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.622419 (E_RNA) where: Base-Base interactions energy: -311.895 where: short stacking energy: -103.889 Base-Backbone interact. energy: 0.609 local terms energy: -110.186558 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -610.048867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.048867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970012 (E_RNA) where: Base-Base interactions energy: -453.978 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.042 local terms energy: -157.793559 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -607.357191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.357191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690955 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.001 local terms energy: -164.117658 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -597.159971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.159971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.529674 (E_RNA) where: Base-Base interactions energy: -437.145 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.001 local terms energy: -160.383561 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -51.816 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: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -597.061577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.061577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320644 (E_RNA) where: Base-Base interactions energy: -430.568 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.001 local terms energy: -166.751002 where: bonds (distance) C4'-P energy: -34.035 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -52.075 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: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -552.621243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.621243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.337561 (E_RNA) where: Base-Base interactions energy: -400.642 where: short stacking energy: -154.315 Base-Backbone interact. energy: 0.952 local terms energy: -153.647146 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -44.317 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: 137 Temperature: 1.150000 Total energy: -545.319006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755470 (E_RNA) where: Base-Base interactions energy: -413.960 where: short stacking energy: -160.160 Base-Backbone interact. energy: 2.004 local terms energy: -133.799491 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -41.838 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -521.957970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.957970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.433294 (E_RNA) where: Base-Base interactions energy: -403.512 where: short stacking energy: -143.778 Base-Backbone interact. energy: 3.545 local terms energy: -122.466275 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -40.045 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -493.345653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.345653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.290685 (E_RNA) where: Base-Base interactions energy: -360.396 where: short stacking energy: -132.327 Base-Backbone interact. energy: 0.924 local terms energy: -138.291965 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -496.570539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.570539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.086353 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -137.311 Base-Backbone interact. energy: 2.201 local terms energy: -126.343792 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -41.680 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -408.225172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.225172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.786484 (E_RNA) where: Base-Base interactions energy: -304.834 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.814 local terms energy: -110.138606 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -23.516 Dist. restrs. and SS energy: 7.561 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -616.573291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.573291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.605199 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.000 local terms energy: -169.357331 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -610.951097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.951097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.312552 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.212 local terms energy: -170.986249 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.546 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: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -609.437460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.437460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692697 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.003 local terms energy: -169.670902 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -49.656 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: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -594.706133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.706133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.968777 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.240 local terms energy: -152.914321 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -542.157222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.656475 (E_RNA) where: Base-Base interactions energy: -404.032 where: short stacking energy: -147.535 Base-Backbone interact. energy: -0.246 local terms energy: -139.019537 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -543.029237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.029237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.352798 (E_RNA) where: Base-Base interactions energy: -409.271 where: short stacking energy: -149.918 Base-Backbone interact. energy: 0.098 local terms energy: -134.179670 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -41.898 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -494.981057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.981057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.285622 (E_RNA) where: Base-Base interactions energy: -361.660 where: short stacking energy: -134.564 Base-Backbone interact. energy: -1.461 local terms energy: -135.164283 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 3.305 (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: 138 Temperature: 1.250000 Total energy: -513.892478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.892478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.674115 (E_RNA) where: Base-Base interactions energy: -376.340 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.671 local terms energy: -138.662875 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -39.320 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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -496.315199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.315199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.187324 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -136.500 Base-Backbone interact. energy: 1.607 local terms energy: -127.407012 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 5.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -404.789509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.789509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.407711 (E_RNA) where: Base-Base interactions energy: -310.600 where: short stacking energy: -111.445 Base-Backbone interact. energy: -0.268 local terms energy: -102.539910 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -24.284 Dist. restrs. and SS energy: 8.618 (S_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: -615.175157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.175157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.273002 (E_RNA) where: Base-Base interactions energy: -448.528 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.000 local terms energy: -166.744313 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -51.761 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -599.010550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.010550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.279115 (E_RNA) where: Base-Base interactions energy: -430.038 where: short stacking energy: -162.842 Base-Backbone interact. energy: -0.588 local terms energy: -168.653031 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -602.072889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.072889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.755424 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.017 local terms energy: -161.442911 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.209 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: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -589.399417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.457878 (E_RNA) where: Base-Base interactions energy: -433.151 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.001 local terms energy: -156.305596 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.546 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -541.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437530 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -146.968 Base-Backbone interact. energy: 2.219 local terms energy: -140.117690 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -548.397980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.032977 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.143 local terms energy: -133.060651 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -43.135 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: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -483.780249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.780249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.785778 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -130.346 Base-Backbone interact. energy: 0.877 local terms energy: -137.871986 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -502.939388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.939388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.206031 (E_RNA) where: Base-Base interactions energy: -374.520 where: short stacking energy: -132.120 Base-Backbone interact. energy: -1.222 local terms energy: -135.463251 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -498.873447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.873447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.822698 (E_RNA) where: Base-Base interactions energy: -368.184 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.321 local terms energy: -131.317269 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -396.266558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.266558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.623466 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -106.225 Base-Backbone interact. energy: 0.091 local terms energy: -115.263037 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 12.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -614.809810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.809810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.889401 (E_RNA) where: Base-Base interactions energy: -451.307 where: short stacking energy: -172.843 Base-Backbone interact. energy: -0.002 local terms energy: -163.712716 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -52.569 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -602.546541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.607517 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.412 local terms energy: -160.239098 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.228 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: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -598.972373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.046389 (E_RNA) where: Base-Base interactions energy: -438.217 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.005 local terms energy: -160.824956 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.767 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -600.192674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292845 (E_RNA) where: Base-Base interactions energy: -439.451 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.006 local terms energy: -160.836153 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -556.809859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.970996 (E_RNA) where: Base-Base interactions energy: -415.427 where: short stacking energy: -157.330 Base-Backbone interact. energy: -0.582 local terms energy: -140.961642 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -562.039794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.039794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513572 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.093 local terms energy: -150.853532 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -510.493062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.493062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.366081 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -143.964 Base-Backbone interact. energy: -0.036 local terms energy: -130.812481 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -484.443090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.443090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.576688 (E_RNA) where: Base-Base interactions energy: -362.327 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.385 local terms energy: -125.865026 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -429.899223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.899223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.798692 (E_RNA) where: Base-Base interactions energy: -310.386 where: short stacking energy: -102.164 Base-Backbone interact. energy: 3.003 local terms energy: -126.414926 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -28.223 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -496.370900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.370900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.689997 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -138.302 Base-Backbone interact. energy: -0.580 local terms energy: -132.040545 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -37.347 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: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -611.555439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.555439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.594537 (E_RNA) where: Base-Base interactions energy: -446.525 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.053 local terms energy: -165.016622 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -605.145169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.145169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.475746 (E_RNA) where: Base-Base interactions energy: -438.083 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.001 local terms energy: -167.391119 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -602.823915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.823915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.258648 (E_RNA) where: Base-Base interactions energy: -446.563 where: short stacking energy: -174.127 Base-Backbone interact. energy: -0.001 local terms energy: -156.694896 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -564.701974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.701974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.968567 (E_RNA) where: Base-Base interactions energy: -414.704 where: short stacking energy: -156.498 Base-Backbone interact. energy: 0.166 local terms energy: -150.431038 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -41.704 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: 141 Temperature: 1.100000 Total energy: -587.050554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.050554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394135 (E_RNA) where: Base-Base interactions energy: -437.336 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.004 local terms energy: -150.053659 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -566.303074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.303074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.500728 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.580 local terms energy: -150.259925 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -519.991575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.991575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.939950 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -142.011 Base-Backbone interact. energy: 1.651 local terms energy: -133.696416 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -38.414 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: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -418.982629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.982629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.097130 (E_RNA) where: Base-Base interactions energy: -308.815 where: short stacking energy: -108.087 Base-Backbone interact. energy: 3.113 local terms energy: -120.395054 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 7.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -494.354143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.409608 (E_RNA) where: Base-Base interactions energy: -361.038 where: short stacking energy: -132.443 Base-Backbone interact. energy: 1.554 local terms energy: -135.925222 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -38.009 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: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -499.607948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.607948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.781949 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.983 local terms energy: -123.433547 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -615.687332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.687332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.011676 (E_RNA) where: Base-Base interactions energy: -451.912 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.122 local terms energy: -163.977245 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.509092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.509092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.805761 (E_RNA) where: Base-Base interactions energy: -439.183 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.000 local terms energy: -167.622296 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -50.500 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: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -570.624160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230557 (E_RNA) where: Base-Base interactions energy: -418.349 where: short stacking energy: -160.554 Base-Backbone interact. energy: -0.019 local terms energy: -152.862637 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -42.316 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: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -583.224279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.224279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376887 (E_RNA) where: Base-Base interactions energy: -431.416 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.000 local terms energy: -152.325334 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -588.869770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.869770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.223464 (E_RNA) where: Base-Base interactions energy: -432.581 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.002 local terms energy: -156.640505 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -47.786 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: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -569.915824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.915824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356252 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -155.267 Base-Backbone interact. energy: 0.287 local terms energy: -156.780659 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -49.930 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: 142 Temperature: 1.200000 Total energy: -534.099727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.281457 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -141.102 Base-Backbone interact. energy: 1.652 local terms energy: -135.568737 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -38.325 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: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -519.368603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.368603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.433113 (E_RNA) where: Base-Base interactions energy: -386.940 where: short stacking energy: -144.940 Base-Backbone interact. energy: 1.625 local terms energy: -137.118345 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -37.991 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: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -495.297856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.297856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.669199 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -140.222 Base-Backbone interact. energy: 2.304 local terms energy: -121.550955 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -418.832721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.832721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.151197 (E_RNA) where: Base-Base interactions energy: -295.495 where: short stacking energy: -115.316 Base-Backbone interact. energy: -0.588 local terms energy: -131.067777 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -615.396245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.396245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.823590 (E_RNA) where: Base-Base interactions energy: -447.934 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.037 local terms energy: -167.852267 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -603.139044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.139044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.039693 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -171.503 Base-Backbone interact. energy: -0.283 local terms energy: -161.856683 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -50.402 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: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -569.433306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.433306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.488932 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.213 local terms energy: -148.059240 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -41.757 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -600.273607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.813180 (E_RNA) where: Base-Base interactions energy: -437.786 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.000 local terms energy: -163.026765 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -50.350 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -583.192723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.192723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.451012 (E_RNA) where: Base-Base interactions energy: -426.772 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.261 local terms energy: -156.417897 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -51.010 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -525.146004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.146004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.372099 (E_RNA) where: Base-Base interactions energy: -388.117 where: short stacking energy: -143.102 Base-Backbone interact. energy: -0.325 local terms energy: -137.930317 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.973 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -578.305710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.534016 (E_RNA) where: Base-Base interactions energy: -422.414 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.001 local terms energy: -156.119674 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -491.320734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.320734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.419830 (E_RNA) where: Base-Base interactions energy: -370.414 where: short stacking energy: -142.464 Base-Backbone interact. energy: -0.033 local terms energy: -122.973268 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -511.830148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.830148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.763928 (E_RNA) where: Base-Base interactions energy: -377.059 where: short stacking energy: -131.971 Base-Backbone interact. energy: -1.280 local terms energy: -134.424629 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -40.577 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: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -427.351982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.351982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.147585 (E_RNA) where: Base-Base interactions energy: -327.104 where: short stacking energy: -113.973 Base-Backbone interact. energy: -0.982 local terms energy: -103.060621 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -613.608198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.608198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.837932 (E_RNA) where: Base-Base interactions energy: -452.596 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.211 local terms energy: -161.030903 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -51.467 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -606.402883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.067427 (E_RNA) where: Base-Base interactions energy: -447.712 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.239 local terms energy: -159.116651 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -588.823378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.823378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.962418 (E_RNA) where: Base-Base interactions energy: -433.022 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.002 local terms energy: -156.407402 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -556.824617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004393 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.057 local terms energy: -145.758604 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -529.301015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.301015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.084581 (E_RNA) where: Base-Base interactions energy: -388.632 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.406 local terms energy: -141.045946 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -37.026 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -577.477339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.477339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634302 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.575 local terms energy: -151.143519 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -571.184331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.184331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547132 (E_RNA) where: Base-Base interactions energy: -415.540 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.576 local terms energy: -155.431067 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -497.524351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.524351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.690904 (E_RNA) where: Base-Base interactions energy: -372.790 where: short stacking energy: -133.702 Base-Backbone interact. energy: 1.313 local terms energy: -127.213538 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -447.650825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.650825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.757982 (E_RNA) where: Base-Base interactions energy: -330.422 where: short stacking energy: -118.192 Base-Backbone interact. energy: -0.055 local terms energy: -120.568727 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -37.138 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -483.179777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.179777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.497524 (E_RNA) where: Base-Base interactions energy: -349.217 where: short stacking energy: -125.082 Base-Backbone interact. energy: -0.338 local terms energy: -136.942349 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -616.998876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.998876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.084343 (E_RNA) where: Base-Base interactions energy: -444.774 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.007 local terms energy: -172.303335 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.815 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: 145 Temperature: 0.950000 Total energy: -610.020822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.020822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.418173 (E_RNA) where: Base-Base interactions energy: -440.523 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.000 local terms energy: -169.895174 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -34.558 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -587.354983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.354983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.634377 (E_RNA) where: Base-Base interactions energy: -435.734 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.005 local terms energy: -153.652328 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -557.118128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.118128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.427404 (E_RNA) where: Base-Base interactions energy: -408.750 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.629 local terms energy: -148.048353 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -539.097727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127682 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -149.211 Base-Backbone interact. energy: -1.446 local terms energy: -135.432764 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -586.279422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.279422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.990118 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.004 local terms energy: -150.269145 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -565.669697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.669697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.957428 (E_RNA) where: Base-Base interactions energy: -424.603 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.002 local terms energy: -142.313353 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.833 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -511.597775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.597775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189190 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -143.009 Base-Backbone interact. energy: 2.204 local terms energy: -130.293387 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -37.409 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: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -442.994203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.994203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.748244 (E_RNA) where: Base-Base interactions energy: -322.282 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.291 local terms energy: -126.513332 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -476.316775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.853059 (E_RNA) where: Base-Base interactions energy: -347.523 where: short stacking energy: -135.780 Base-Backbone interact. energy: -0.566 local terms energy: -131.740911 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -610.967848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.967848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.252672 (E_RNA) where: Base-Base interactions energy: -450.108 where: short stacking energy: -177.300 Base-Backbone interact. energy: -0.289 local terms energy: -160.855823 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -52.381 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -614.465179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.465179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.564014 (E_RNA) where: Base-Base interactions energy: -444.451 where: short stacking energy: -167.122 Base-Backbone interact. energy: -0.575 local terms energy: -169.537507 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -51.310 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -565.139229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405280 (E_RNA) where: Base-Base interactions energy: -416.217 where: short stacking energy: -151.880 Base-Backbone interact. energy: 1.810 local terms energy: -150.998006 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -42.715 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: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -584.474202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.724767 (E_RNA) where: Base-Base interactions energy: -428.556 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.003 local terms energy: -156.262451 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -586.178721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.178721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.578901 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.001 local terms energy: -154.856570 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -537.930425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.930425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.118927 (E_RNA) where: Base-Base interactions energy: -395.365 where: short stacking energy: -148.123 Base-Backbone interact. energy: 3.206 local terms energy: -146.960417 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -556.184337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.184337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.451588 (E_RNA) where: Base-Base interactions energy: -433.162 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.003 local terms energy: -123.638143 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.267 (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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -504.848789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.848789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.120145 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -137.412 Base-Backbone interact. energy: -0.022 local terms energy: -133.302574 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 4.271 (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: 146 Temperature: 1.300000 Total energy: -502.695828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.695828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.096862 (E_RNA) where: Base-Base interactions energy: -384.013 where: short stacking energy: -141.558 Base-Backbone interact. energy: 0.244 local terms energy: -123.328565 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 4.401 (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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -434.827160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.827160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.074392 (E_RNA) where: Base-Base interactions energy: -335.685 where: short stacking energy: -122.214 Base-Backbone interact. energy: -0.130 local terms energy: -108.282066 where: bonds (distance) C4'-P energy: -8.776 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -605.911018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.911018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.205030 (E_RNA) where: Base-Base interactions energy: -450.561 where: short stacking energy: -177.390 Base-Backbone interact. energy: -0.004 local terms energy: -155.640052 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -603.660721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.660721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773176 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.002 local terms energy: -166.060407 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -559.984720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.984720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.173614 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.123 local terms energy: -143.350896 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -589.129818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.172501 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.002 local terms energy: -152.865217 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -579.991002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.991002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320294 (E_RNA) where: Base-Base interactions energy: -420.403 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.291 local terms energy: -159.626172 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -47.839 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: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -553.352916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669165 (E_RNA) where: Base-Base interactions energy: -409.959 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.257 local terms energy: -143.452755 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -47.580 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: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -511.238831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.238831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.540747 (E_RNA) where: Base-Base interactions energy: -369.779 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.175 local terms energy: -142.586402 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -525.577631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.577631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195863 (E_RNA) where: Base-Base interactions energy: -393.398 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.614 local terms energy: -132.184170 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -40.543 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: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -493.198186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.198186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.546950 (E_RNA) where: Base-Base interactions energy: -365.268 where: short stacking energy: -131.035 Base-Backbone interact. energy: 1.192 local terms energy: -129.471235 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -495.100506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.100506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.472696 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -142.320 Base-Backbone interact. energy: -0.162 local terms energy: -114.206974 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -611.577426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.190264 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.122 local terms energy: -165.055131 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -35.584 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -604.201270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.627307 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -175.048 Base-Backbone interact. energy: -0.292 local terms energy: -162.419603 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -595.573907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.573907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.861766 (E_RNA) where: Base-Base interactions energy: -439.669 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.003 local terms energy: -156.190263 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.958 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: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -558.920162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.920162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106135 (E_RNA) where: Base-Base interactions energy: -417.513 where: short stacking energy: -152.888 Base-Backbone interact. energy: -0.083 local terms energy: -141.510042 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -580.335219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.648582 (E_RNA) where: Base-Base interactions energy: -430.451 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.239 local terms energy: -149.958476 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -48.951 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: 148 Temperature: 1.150000 Total energy: -557.325647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.325647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.832664 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -155.317 Base-Backbone interact. energy: -0.002 local terms energy: -146.371548 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -510.668169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.668169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.737217 (E_RNA) where: Base-Base interactions energy: -382.954 where: short stacking energy: -135.597 Base-Backbone interact. energy: 0.405 local terms energy: -129.598136 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -525.090488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.090488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.146172 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -137.567 Base-Backbone interact. energy: -0.863 local terms energy: -128.175864 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -514.663962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.663962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.135918 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -142.488 Base-Backbone interact. energy: 0.064 local terms energy: -128.444674 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -497.283781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.283781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.961030 (E_RNA) where: Base-Base interactions energy: -375.933 where: short stacking energy: -139.611 Base-Backbone interact. energy: 0.212 local terms energy: -123.240134 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -615.851527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.851527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.941157 (E_RNA) where: Base-Base interactions energy: -451.553 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.001 local terms energy: -164.884144 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.090 (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: 149 Temperature: 0.950000 Total energy: -605.012451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.012451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.262964 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -173.047 Base-Backbone interact. energy: -0.001 local terms energy: -166.211415 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -52.121 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: 149 Temperature: 1.000000 Total energy: -597.388356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.555541 (E_RNA) where: Base-Base interactions energy: -448.433 where: short stacking energy: -174.608 Base-Backbone interact. energy: -0.001 local terms energy: -149.121470 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -47.141 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -578.940805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.940805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.257704 (E_RNA) where: Base-Base interactions energy: -420.502 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.291 local terms energy: -158.464520 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.996 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: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -557.943669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726717 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.004 local terms energy: -144.335695 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -562.913328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.329622 (E_RNA) where: Base-Base interactions energy: -411.028 where: short stacking energy: -155.195 Base-Backbone interact. energy: -0.427 local terms energy: -151.874045 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -496.994939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.994939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.486147 (E_RNA) where: Base-Base interactions energy: -366.327 where: short stacking energy: -134.201 Base-Backbone interact. energy: -0.081 local terms energy: -132.078184 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -519.956319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.956319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.466439 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.635 local terms energy: -132.584312 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -39.013 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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -527.427191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.427191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.780982 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -144.015 Base-Backbone interact. energy: -0.162 local terms energy: -130.694948 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -491.130516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.130516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911194 (E_RNA) where: Base-Base interactions energy: -364.647 where: short stacking energy: -130.058 Base-Backbone interact. energy: 0.332 local terms energy: -128.596047 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -613.590066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.590066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.708957 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.122 local terms energy: -169.121209 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -51.760 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: 150 Temperature: 0.950000 Total energy: -619.395909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.395909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.448466 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.001 local terms energy: -174.205269 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -52.239 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -596.311964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.311964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.543235 (E_RNA) where: Base-Base interactions energy: -437.735 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.001 local terms energy: -158.807651 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.669 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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -598.227109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361760 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -172.638 Base-Backbone interact. energy: -0.001 local terms energy: -157.062089 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -576.265142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.649535 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.215 local terms energy: -145.816152 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -543.974121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.974121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.265186 (E_RNA) where: Base-Base interactions energy: -411.011 where: short stacking energy: -151.213 Base-Backbone interact. energy: 0.795 local terms energy: -134.048657 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -534.408946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.408946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.962908 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.545 local terms energy: -140.968194 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -496.553770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.553770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.557800 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -134.224 Base-Backbone interact. energy: 1.391 local terms energy: -130.967931 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 4.004 (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: 150 Temperature: 1.300000 Total energy: -496.643355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.643355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.559559 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -131.783 Base-Backbone interact. energy: 2.086 local terms energy: -133.951371 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -38.340 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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -520.697081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.290134 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -142.333 Base-Backbone interact. energy: 1.003 local terms energy: -138.584113 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -608.279625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.279625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.345107 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.001 local terms energy: -165.585947 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -612.954090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.954090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.126280 (E_RNA) where: Base-Base interactions energy: -451.811 where: short stacking energy: -172.405 Base-Backbone interact. energy: -0.001 local terms energy: -161.314974 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.700 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -599.487991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.487991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.652261 (E_RNA) where: Base-Base interactions energy: -432.026 where: short stacking energy: -165.159 Base-Backbone interact. energy: -0.609 local terms energy: -167.017924 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -588.399763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.399763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.513408 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.123 local terms energy: -155.038158 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -585.117494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.117494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.299996 (E_RNA) where: Base-Base interactions energy: -431.826 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.004 local terms energy: -153.470531 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -547.553660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.553660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.937462 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.310 local terms energy: -141.006065 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -535.920912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.920912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662995 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -142.548 Base-Backbone interact. energy: -1.228 local terms energy: -132.674107 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -518.325269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.325269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.502899 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -143.705 Base-Backbone interact. energy: 1.382 local terms energy: -138.141571 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 3.178 (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: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -497.917731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.917731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.451934 (E_RNA) where: Base-Base interactions energy: -381.113 where: short stacking energy: -141.465 Base-Backbone interact. energy: 1.400 local terms energy: -121.739719 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -510.249327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.039774 (E_RNA) where: Base-Base interactions energy: -387.504 where: short stacking energy: -147.001 Base-Backbone interact. energy: 1.386 local terms energy: -124.922292 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -610.230547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.230547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.337010 (E_RNA) where: Base-Base interactions energy: -443.586 where: short stacking energy: -167.596 Base-Backbone interact. energy: -0.001 local terms energy: -166.750439 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.994 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -598.308678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524061 (E_RNA) where: Base-Base interactions energy: -440.586 where: short stacking energy: -172.041 Base-Backbone interact. energy: -0.005 local terms energy: -157.933679 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -51.785 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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -596.569777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.569777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.114600 (E_RNA) where: Base-Base interactions energy: -435.158 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -161.955684 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -594.971822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.971822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.223420 (E_RNA) where: Base-Base interactions energy: -428.944 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.000 local terms energy: -166.278893 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -51.693 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -584.932598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.393868 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -164.240 Base-Backbone interact. energy: -0.000 local terms energy: -152.246400 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -547.355962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.919047 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.082 local terms energy: -146.065634 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -531.275159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.275159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.761658 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -152.385 Base-Backbone interact. energy: 1.746 local terms energy: -123.069486 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -510.385573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.385573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.211557 (E_RNA) where: Base-Base interactions energy: -376.818 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.485 local terms energy: -133.908610 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -543.000589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.547568 (E_RNA) where: Base-Base interactions energy: -416.942 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.299 local terms energy: -126.308323 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -484.615303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.615303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.240762 (E_RNA) where: Base-Base interactions energy: -367.342 where: short stacking energy: -133.568 Base-Backbone interact. energy: 0.834 local terms energy: -123.732598 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -617.933236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.933236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.032037 (E_RNA) where: Base-Base interactions energy: -448.790 where: short stacking energy: -170.361 Base-Backbone interact. energy: -0.001 local terms energy: -169.241249 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -49.150 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: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -612.700102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.700102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.900259 (E_RNA) where: Base-Base interactions energy: -439.230 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.004 local terms energy: -173.666519 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -51.329 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -603.253092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.400244 (E_RNA) where: Base-Base interactions energy: -436.900 where: short stacking energy: -170.412 Base-Backbone interact. energy: -0.041 local terms energy: -166.459054 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.205 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: 153 Temperature: 1.050000 Total energy: -593.149011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.149011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.326735 (E_RNA) where: Base-Base interactions energy: -441.868 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.002 local terms energy: -152.186958 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -587.914714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.914714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.238427 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.174 local terms energy: -157.176066 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.668 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -546.337796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.337796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.480580 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -151.331 Base-Backbone interact. energy: -0.196 local terms energy: -137.923313 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -40.072 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: 153 Temperature: 1.200000 Total energy: -539.022771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.850552 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -147.609 Base-Backbone interact. energy: -0.010 local terms energy: -145.623903 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -509.715724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.715724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.303313 (E_RNA) where: Base-Base interactions energy: -379.193 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.404 local terms energy: -131.706485 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -547.913187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.913187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.431432 (E_RNA) where: Base-Base interactions energy: -409.268 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.006 local terms energy: -139.156800 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -493.549564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.549564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.698454 (E_RNA) where: Base-Base interactions energy: -373.859 where: short stacking energy: -137.061 Base-Backbone interact. energy: -1.002 local terms energy: -122.837676 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -614.810140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.810140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.957268 (E_RNA) where: Base-Base interactions energy: -447.657 where: short stacking energy: -171.105 Base-Backbone interact. energy: -0.285 local terms energy: -167.015269 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.414 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: 154 Temperature: 0.950000 Total energy: -610.958156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.958156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.161216 (E_RNA) where: Base-Base interactions energy: -446.743 where: short stacking energy: -174.539 Base-Backbone interact. energy: -0.003 local terms energy: -164.491453 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -587.564622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.811235 (E_RNA) where: Base-Base interactions energy: -439.965 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.001 local terms energy: -149.106557 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.247 (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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -596.118891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.594958 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -168.847 Base-Backbone interact. energy: -0.008 local terms energy: -155.642367 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -590.275243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.275243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704640 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -165.106 Base-Backbone interact. energy: -0.156 local terms energy: -151.367154 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.985 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -555.645483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.645483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.993020 (E_RNA) where: Base-Base interactions energy: -409.504 where: short stacking energy: -144.484 Base-Backbone interact. energy: 1.018 local terms energy: -147.507010 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -543.007062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.007062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.552046 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.200 local terms energy: -133.964105 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -43.792 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -513.633461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.633461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.844059 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.389 local terms energy: -131.809835 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -515.791485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.791485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.201244 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -134.776 Base-Backbone interact. energy: -0.415 local terms energy: -129.637209 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -37.137 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -547.075688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.075688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.353698 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.044 local terms energy: -135.810215 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -618.373500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.373500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.531154 (E_RNA) where: Base-Base interactions energy: -453.381 where: short stacking energy: -175.122 Base-Backbone interact. energy: -0.006 local terms energy: -165.144155 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.327 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: 155 Temperature: 0.950000 Total energy: -601.354443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714756 (E_RNA) where: Base-Base interactions energy: -442.747 where: short stacking energy: -169.547 Base-Backbone interact. energy: -0.002 local terms energy: -158.966604 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -606.470726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.470726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.684521 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -170.700 Base-Backbone interact. energy: -0.004 local terms energy: -171.033691 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -51.587 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -596.613446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.975276 (E_RNA) where: Base-Base interactions energy: -430.867 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.238 local terms energy: -166.552539 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -579.749735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.107307 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.008 local terms energy: -146.411492 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -49.281 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -551.532454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.532454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878033 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.045 local terms energy: -143.894323 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -536.332405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.418183 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -143.503 Base-Backbone interact. energy: 1.973 local terms energy: -134.010346 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -37.214 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -513.549823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.725512 (E_RNA) where: Base-Base interactions energy: -375.734 where: short stacking energy: -138.418 Base-Backbone interact. energy: 0.150 local terms energy: -142.141074 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -39.892 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -496.764998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.764998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.622571 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.154 local terms energy: -127.747228 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -38.478 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -543.886469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.886469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.260349 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -145.461 Base-Backbone interact. energy: -0.290 local terms energy: -145.497584 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.541055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.541055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.788516 (E_RNA) where: Base-Base interactions energy: -448.190 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.023 local terms energy: -161.670986 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -606.292991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.292991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.396791 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.000 local terms energy: -161.206945 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -47.548 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: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -601.373109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.373109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.529824 (E_RNA) where: Base-Base interactions energy: -448.300 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.002 local terms energy: -153.227338 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -602.356705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.356705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.632189 (E_RNA) where: Base-Base interactions energy: -439.569 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.042 local terms energy: -163.021745 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -582.016107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.268447 (E_RNA) where: Base-Base interactions energy: -425.002 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.259 local terms energy: -157.007314 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -545.702634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.808978 (E_RNA) where: Base-Base interactions energy: -411.771 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.231 local terms energy: -133.807353 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -40.923 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: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -529.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.180783 (E_RNA) where: Base-Base interactions energy: -395.500 where: short stacking energy: -140.257 Base-Backbone interact. energy: -1.078 local terms energy: -133.602279 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -39.118 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: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -509.137166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.137166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.786832 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -137.718 Base-Backbone interact. energy: -0.399 local terms energy: -132.844272 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -566.928030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.928030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.662451 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.001 local terms energy: -155.835410 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -48.737 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: 156 Temperature: 1.350000 Total energy: -491.132696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.132696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.075324 (E_RNA) where: Base-Base interactions energy: -366.442 where: short stacking energy: -133.936 Base-Backbone interact. energy: -1.269 local terms energy: -125.364204 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -37.031 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -610.912708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074965 (E_RNA) where: Base-Base interactions energy: -445.851 where: short stacking energy: -174.335 Base-Backbone interact. energy: -0.004 local terms energy: -165.219641 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -606.660425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795204 (E_RNA) where: Base-Base interactions energy: -445.073 where: short stacking energy: -172.120 Base-Backbone interact. energy: -0.449 local terms energy: -161.273276 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -601.875194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.875194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.057916 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.042 local terms energy: -165.479114 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.813 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: 157 Temperature: 1.050000 Total energy: -594.391322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.391322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563869 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.001 local terms energy: -155.271960 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.903 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -596.191776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.191776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.611853 (E_RNA) where: Base-Base interactions energy: -435.710 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.006 local terms energy: -161.654015 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -543.390102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.390102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.980342 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -153.626 Base-Backbone interact. energy: 0.209 local terms energy: -134.635686 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -525.067689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.067689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376966 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -145.135 Base-Backbone interact. energy: -0.565 local terms energy: -141.003563 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -37.869 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: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -573.079242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318166 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -161.127 Base-Backbone interact. energy: -0.000 local terms energy: -154.065010 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -502.123008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.123008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.860724 (E_RNA) where: Base-Base interactions energy: -372.372 where: short stacking energy: -133.780 Base-Backbone interact. energy: -0.334 local terms energy: -131.732510 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -488.896254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.896254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.859340 (E_RNA) where: Base-Base interactions energy: -360.239 where: short stacking energy: -130.164 Base-Backbone interact. energy: 2.710 local terms energy: -134.330719 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -609.114302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.114302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.509251 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -174.337 Base-Backbone interact. energy: -0.000 local terms energy: -168.185603 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -607.011592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.011592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.044327 (E_RNA) where: Base-Base interactions energy: -449.267 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.002 local terms energy: -157.775718 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -600.213562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.213562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.530851 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -162.266 Base-Backbone interact. energy: -0.004 local terms energy: -169.985170 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -596.558135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.558135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.028588 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.042 local terms energy: -154.626766 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -590.084359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.084359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.537616 (E_RNA) where: Base-Base interactions energy: -436.390 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.001 local terms energy: -155.068320 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -538.657578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.657578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084470 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.014 local terms energy: -135.181624 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -560.060145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509235 (E_RNA) where: Base-Base interactions energy: -415.027 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.238 local terms energy: -145.281877 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -44.018 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -523.195034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.195034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.970585 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.806 local terms energy: -131.277586 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -498.819717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.819717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.272593 (E_RNA) where: Base-Base interactions energy: -384.746 where: short stacking energy: -141.151 Base-Backbone interact. energy: 2.349 local terms energy: -119.214435 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -484.994987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.823819 (E_RNA) where: Base-Base interactions energy: -364.132 where: short stacking energy: -138.578 Base-Backbone interact. energy: -0.314 local terms energy: -122.378119 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -612.307737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.307737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.428231 (E_RNA) where: Base-Base interactions energy: -451.785 where: short stacking energy: -173.765 Base-Backbone interact. energy: -0.000 local terms energy: -160.643341 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -601.137103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.137103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.219761 (E_RNA) where: Base-Base interactions energy: -443.791 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.010 local terms energy: -157.418410 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -601.352113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.352113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.844698 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.217 local terms energy: -166.909284 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -591.578878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.578878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174120 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -164.356 Base-Backbone interact. energy: 0.037 local terms energy: -165.453110 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -48.571 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: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -597.232405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.457693 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.006 local terms energy: -169.650878 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -562.229610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.229610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.726426 (E_RNA) where: Base-Base interactions energy: -431.664 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.054 local terms energy: -131.008754 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -537.708931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.708931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943078 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.027 local terms energy: -127.210511 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -505.395998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.395998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.239648 (E_RNA) where: Base-Base interactions energy: -373.806 where: short stacking energy: -130.034 Base-Backbone interact. energy: 4.611 local terms energy: -140.095006 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -516.819545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.819545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462360 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -134.277 Base-Backbone interact. energy: -0.075 local terms energy: -132.718670 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -485.882271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.882271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.942836 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -138.619 Base-Backbone interact. energy: 0.783 local terms energy: -109.616612 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -34.210 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -604.619462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.619462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735889 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.002 local terms energy: -161.775898 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -607.763279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.763279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858450 (E_RNA) where: Base-Base interactions energy: -446.159 where: short stacking energy: -169.769 Base-Backbone interact. energy: -0.006 local terms energy: -161.694158 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.505799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.505799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.943285 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.006 local terms energy: -158.250823 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -51.006 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: 160 Temperature: 1.050000 Total energy: -587.655515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.655515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722966 (E_RNA) where: Base-Base interactions energy: -431.961 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.002 local terms energy: -155.760729 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -590.241443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.241443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.080365 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.006 local terms energy: -161.100715 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -567.454892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785365 (E_RNA) where: Base-Base interactions energy: -424.571 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.158 local terms energy: -143.056267 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -48.585 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: 160 Temperature: 1.200000 Total energy: -509.637427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.637427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.433326 (E_RNA) where: Base-Base interactions energy: -370.348 where: short stacking energy: -132.838 Base-Backbone interact. energy: -1.161 local terms energy: -141.974157 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -512.826802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.826802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.538814 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -133.965 Base-Backbone interact. energy: -0.485 local terms energy: -137.254274 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -486.914914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.914914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.282147 (E_RNA) where: Base-Base interactions energy: -361.869 where: short stacking energy: -136.520 Base-Backbone interact. energy: -0.103 local terms energy: -127.310032 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -501.309488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.309488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541636 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -141.948 Base-Backbone interact. energy: -1.121 local terms energy: -120.701147 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -611.192286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.192286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.489249 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -174.172 Base-Backbone interact. energy: -0.006 local terms energy: -173.791920 where: bonds (distance) C4'-P energy: -33.678 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -605.941039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.941039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.281667 (E_RNA) where: Base-Base interactions energy: -439.760 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.005 local terms energy: -166.516585 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -51.700 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -588.814219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.814219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.979312 (E_RNA) where: Base-Base interactions energy: -433.941 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.029 local terms energy: -155.008797 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -49.955 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -595.001719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219664 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.000 local terms energy: -166.145165 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -589.722144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051339 (E_RNA) where: Base-Base interactions energy: -430.811 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.003 local terms energy: -159.237502 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -573.073092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.073092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829565 (E_RNA) where: Base-Base interactions energy: -425.588 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.002 local terms energy: -148.239471 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -506.073041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.073041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808972 (E_RNA) where: Base-Base interactions energy: -377.088 where: short stacking energy: -136.895 Base-Backbone interact. energy: -0.801 local terms energy: -130.366749 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 1.736 (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: 161 Temperature: 1.250000 Total energy: -520.315640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.315640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.934074 (E_RNA) where: Base-Base interactions energy: -383.513 where: short stacking energy: -141.032 Base-Backbone interact. energy: -0.242 local terms energy: -137.179288 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -40.461 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -494.482382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.482382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.420853 (E_RNA) where: Base-Base interactions energy: -352.374 where: short stacking energy: -134.514 Base-Backbone interact. energy: -0.893 local terms energy: -144.153732 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -483.668057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.668057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.839050 (E_RNA) where: Base-Base interactions energy: -359.177 where: short stacking energy: -136.175 Base-Backbone interact. energy: -0.161 local terms energy: -127.501129 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -619.078428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.078428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.217325 (E_RNA) where: Base-Base interactions energy: -448.785 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.041 local terms energy: -170.390629 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -52.329 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: 162 Temperature: 0.950000 Total energy: -605.626978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.626978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.207078 (E_RNA) where: Base-Base interactions energy: -437.113 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.592 local terms energy: -168.501497 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -602.034803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.034803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311461 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.010 local terms energy: -161.441117 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -599.083500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.083500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.355762 (E_RNA) where: Base-Base interactions energy: -440.047 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.001 local terms energy: -159.308213 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.629 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: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -587.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.101386 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.006 local terms energy: -160.202750 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -578.409219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.409219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.652316 (E_RNA) where: Base-Base interactions energy: -433.189 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.002 local terms energy: -145.461325 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -521.510038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.510038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818813 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -138.641 Base-Backbone interact. energy: -1.089 local terms energy: -137.202673 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -512.174182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.969219 (E_RNA) where: Base-Base interactions energy: -374.963 where: short stacking energy: -136.549 Base-Backbone interact. energy: -0.424 local terms energy: -138.730662 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -506.111768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.111768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.269131 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -140.587 Base-Backbone interact. energy: 1.076 local terms energy: -135.355726 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -37.605 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: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -493.386303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.386303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.306957 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -133.514 Base-Backbone interact. energy: 0.980 local terms energy: -124.672718 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.544744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.544744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739996 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.001 local terms energy: -165.976568 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -50.486 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -595.165658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.165658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622373 (E_RNA) where: Base-Base interactions energy: -435.645 where: short stacking energy: -162.286 Base-Backbone interact. energy: -0.001 local terms energy: -160.113975 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.457 (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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -599.154285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.154285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347347 (E_RNA) where: Base-Base interactions energy: -437.763 where: short stacking energy: -170.156 Base-Backbone interact. energy: -0.000 local terms energy: -161.584162 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -586.915284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.915284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.144334 (E_RNA) where: Base-Base interactions energy: -435.580 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.259 local terms energy: -151.305138 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -50.265 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: 163 Temperature: 1.100000 Total energy: -591.061858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142205 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -164.334 Base-Backbone interact. energy: -0.042 local terms energy: -158.128815 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -579.031962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.031962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672398 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -157.707 Base-Backbone interact. energy: 0.780 local terms energy: -155.642557 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.358 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: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -522.586707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.586707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.068432 (E_RNA) where: Base-Base interactions energy: -402.475 where: short stacking energy: -146.463 Base-Backbone interact. energy: 1.027 local terms energy: -121.620340 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -496.261797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.261797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.212666 (E_RNA) where: Base-Base interactions energy: -377.747 where: short stacking energy: -130.775 Base-Backbone interact. energy: 1.271 local terms energy: -120.736979 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -494.836708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.836708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.424477 (E_RNA) where: Base-Base interactions energy: -363.175 where: short stacking energy: -131.802 Base-Backbone interact. energy: -0.593 local terms energy: -134.370840 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -499.145285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.145285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.124741 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.729 local terms energy: -117.370464 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -610.735401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.935961 (E_RNA) where: Base-Base interactions energy: -446.375 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.004 local terms energy: -165.030699 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -607.356329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.356329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557607 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.478 local terms energy: -168.178255 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -51.090 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: 164 Temperature: 1.000000 Total energy: -601.664284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.664284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.894948 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -170.800 Base-Backbone interact. energy: -0.003 local terms energy: -164.073871 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -51.523 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -587.445705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.445705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.892209 (E_RNA) where: Base-Base interactions energy: -433.666 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.003 local terms energy: -154.222828 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.806 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: 164 Temperature: 1.100000 Total energy: -587.387445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.387445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.515323 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.000 local terms energy: -148.393847 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -574.894896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.388454 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -154.139 Base-Backbone interact. energy: -0.241 local terms energy: -155.278250 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -506.268568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.268568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.337467 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -143.096 Base-Backbone interact. energy: 0.562 local terms energy: -129.074194 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -525.844100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.844100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.509541 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.006 local terms energy: -140.318533 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -496.596898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.008588 (E_RNA) where: Base-Base interactions energy: -367.868 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.464 local terms energy: -131.676670 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -495.691560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.691560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.077217 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.603 local terms energy: -127.823012 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -611.746698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.746698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.949046 (E_RNA) where: Base-Base interactions energy: -444.446 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.001 local terms energy: -168.057396 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -602.913673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.913673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.152137 (E_RNA) where: Base-Base interactions energy: -439.103 where: short stacking energy: -174.153 Base-Backbone interact. energy: -0.243 local terms energy: -164.717854 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -602.650772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.650772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.915037 (E_RNA) where: Base-Base interactions energy: -440.507 where: short stacking energy: -173.465 Base-Backbone interact. energy: -0.046 local terms energy: -162.361706 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.111 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: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -596.315130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.315130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.772801 (E_RNA) where: Base-Base interactions energy: -442.052 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.001 local terms energy: -154.719763 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.950 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -577.912495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.912495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.121797 (E_RNA) where: Base-Base interactions energy: -427.419 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.008 local terms energy: -150.694787 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -574.195697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.195697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535431 (E_RNA) where: Base-Base interactions energy: -424.822 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.002 local terms energy: -150.743522 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -519.375283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.375283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.298187 (E_RNA) where: Base-Base interactions energy: -386.815 where: short stacking energy: -144.066 Base-Backbone interact. energy: -0.242 local terms energy: -134.241074 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.554 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: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -516.545208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.545208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.018155 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -146.040 Base-Backbone interact. energy: 0.127 local terms energy: -123.957803 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -510.829827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.457518 (E_RNA) where: Base-Base interactions energy: -382.114 where: short stacking energy: -137.313 Base-Backbone interact. energy: 2.913 local terms energy: -132.256907 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -494.875045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.875045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.514995 (E_RNA) where: Base-Base interactions energy: -355.068 where: short stacking energy: -121.833 Base-Backbone interact. energy: -0.743 local terms energy: -141.206435 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -606.494765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.494765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.751002 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -170.557 Base-Backbone interact. energy: -0.016 local terms energy: -163.642062 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -606.063896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.063896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071253 (E_RNA) where: Base-Base interactions energy: -438.420 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.001 local terms energy: -167.650476 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -52.564 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: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -602.118973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.118973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.351637 (E_RNA) where: Base-Base interactions energy: -438.484 where: short stacking energy: -167.677 Base-Backbone interact. energy: -0.006 local terms energy: -163.861352 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.831 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: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -589.199246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.439967 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -170.597 Base-Backbone interact. energy: -0.013 local terms energy: -150.747971 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.921 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -575.411513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.411513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510970 (E_RNA) where: Base-Base interactions energy: -429.140 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.041 local terms energy: -146.329789 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -578.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322707 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.009 local terms energy: -158.955564 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -525.207271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.207271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.654606 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.019 local terms energy: -133.252289 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -507.513865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.513865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151623 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -131.763 Base-Backbone interact. energy: -0.489 local terms energy: -132.466258 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -37.226 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -485.162201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.162201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.462092 (E_RNA) where: Base-Base interactions energy: -365.095 where: short stacking energy: -122.542 Base-Backbone interact. energy: 0.751 local terms energy: -122.118449 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -497.469394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.469394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.013150 (E_RNA) where: Base-Base interactions energy: -375.640 where: short stacking energy: -141.746 Base-Backbone interact. energy: 4.595 local terms energy: -128.967471 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -41.243 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: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -612.137901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.137901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.290473 (E_RNA) where: Base-Base interactions energy: -445.255 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.004 local terms energy: -167.086876 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -605.130992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.130992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.266512 (E_RNA) where: Base-Base interactions energy: -433.729 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.338 local terms energy: -171.200351 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -51.696 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: 167 Temperature: 1.000000 Total energy: -607.916763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.916763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.149456 (E_RNA) where: Base-Base interactions energy: -446.255 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.001 local terms energy: -161.893976 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -47.083 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: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -590.201324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.201324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023464 (E_RNA) where: Base-Base interactions energy: -432.841 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.003 local terms energy: -158.179994 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -49.636 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: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -580.952326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.411825 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.181 local terms energy: -159.003016 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -49.317 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: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -587.076879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.076879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293205 (E_RNA) where: Base-Base interactions energy: -424.629 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.574 local terms energy: -162.089365 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -521.220342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.220342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.442532 (E_RNA) where: Base-Base interactions energy: -380.469 where: short stacking energy: -139.726 Base-Backbone interact. energy: 0.145 local terms energy: -142.118317 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -506.471147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.471147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.648192 (E_RNA) where: Base-Base interactions energy: -383.012 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.520 local terms energy: -124.115656 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -35.785 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: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -507.177138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.177138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.013777 (E_RNA) where: Base-Base interactions energy: -365.928 where: short stacking energy: -142.142 Base-Backbone interact. energy: -0.153 local terms energy: -144.932412 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -506.194994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.194994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.318370 (E_RNA) where: Base-Base interactions energy: -374.163 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.380 local terms energy: -133.774721 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -40.728 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: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -610.719131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.719131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.077383 (E_RNA) where: Base-Base interactions energy: -449.915 where: short stacking energy: -170.051 Base-Backbone interact. energy: -0.042 local terms energy: -161.120346 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.149 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: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -591.740609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.740609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.871157 (E_RNA) where: Base-Base interactions energy: -432.774 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.001 local terms energy: -159.095748 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -47.793 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: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -590.947313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.947313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.664807 (E_RNA) where: Base-Base interactions energy: -439.812 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.156 local terms energy: -151.890034 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.717 (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: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -589.258899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416027 (E_RNA) where: Base-Base interactions energy: -434.552 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.049 local terms energy: -154.815188 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -47.466 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: 168 Temperature: 1.100000 Total energy: -576.696066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700673 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -163.567 Base-Backbone interact. energy: -0.006 local terms energy: -159.073742 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -581.483396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.483396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.691968 (E_RNA) where: Base-Base interactions energy: -426.998 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.005 local terms energy: -154.689029 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -512.860192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.860192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.677511 (E_RNA) where: Base-Base interactions energy: -381.094 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.479 local terms energy: -135.105176 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -522.294942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.294942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.081511 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.029 local terms energy: -127.911495 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -500.844916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.844916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.718086 (E_RNA) where: Base-Base interactions energy: -370.335 where: short stacking energy: -137.127 Base-Backbone interact. energy: 0.167 local terms energy: -135.550147 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 4.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -492.226483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.226483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.193521 (E_RNA) where: Base-Base interactions energy: -353.594 where: short stacking energy: -136.216 Base-Backbone interact. energy: -0.531 local terms energy: -143.069392 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -36.588 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -617.557765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.557765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.738996 (E_RNA) where: Base-Base interactions energy: -446.973 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.041 local terms energy: -170.724508 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -52.901 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: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -603.857597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873053 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.012 local terms energy: -160.165896 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -596.731799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.731799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.056794 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -170.633 Base-Backbone interact. energy: -0.008 local terms energy: -158.615957 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -595.062093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.372381 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.076 local terms energy: -160.291654 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -26.473 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -577.619589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803461 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.006 local terms energy: -145.134669 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -575.731773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.731773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912131 (E_RNA) where: Base-Base interactions energy: -424.767 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.001 local terms energy: -151.175964 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -516.287076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.115670 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -145.029 Base-Backbone interact. energy: 0.026 local terms energy: -134.781961 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -516.993828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.777005 (E_RNA) where: Base-Base interactions energy: -368.720 where: short stacking energy: -138.957 Base-Backbone interact. energy: -0.013 local terms energy: -149.044759 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -494.142961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.142961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.084929 (E_RNA) where: Base-Base interactions energy: -365.427 where: short stacking energy: -132.387 Base-Backbone interact. energy: 0.227 local terms energy: -129.884802 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -39.112 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: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -493.452851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.452851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.154808 (E_RNA) where: Base-Base interactions energy: -377.233 where: short stacking energy: -130.557 Base-Backbone interact. energy: 1.060 local terms energy: -117.981985 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -605.977068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.977068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.072758 (E_RNA) where: Base-Base interactions energy: -442.322 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.001 local terms energy: -163.749501 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.974 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -603.334561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.334561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.545868 (E_RNA) where: Base-Base interactions energy: -441.578 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.402 local terms energy: -161.566038 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -601.129925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376832 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.003 local terms energy: -160.810424 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -580.960055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.960055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.324180 (E_RNA) where: Base-Base interactions energy: -432.508 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.003 local terms energy: -148.812758 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -581.547225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701608 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.240 local terms energy: -155.146114 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -575.143725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.143725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554056 (E_RNA) where: Base-Base interactions energy: -423.246 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.664 local terms energy: -151.643641 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -46.726 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: 170 Temperature: 1.200000 Total energy: -518.693632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.693632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.131849 (E_RNA) where: Base-Base interactions energy: -375.178 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.334 local terms energy: -146.691905 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -522.306729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.398167 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -145.024 Base-Backbone interact. energy: -0.040 local terms energy: -123.108513 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -498.649192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.649192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.270012 (E_RNA) where: Base-Base interactions energy: -358.952 where: short stacking energy: -136.513 Base-Backbone interact. energy: -0.489 local terms energy: -141.828684 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -40.236 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -487.405055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.405055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.256748 (E_RNA) where: Base-Base interactions energy: -344.936 where: short stacking energy: -114.106 Base-Backbone interact. energy: -0.187 local terms energy: -146.133692 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 3.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -615.248207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.248207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.397170 (E_RNA) where: Base-Base interactions energy: -451.638 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.002 local terms energy: -163.757973 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.432 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -605.674629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.966260 (E_RNA) where: Base-Base interactions energy: -441.580 where: short stacking energy: -167.729 Base-Backbone interact. energy: 0.202 local terms energy: -164.587837 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -52.186 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: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -600.037579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.037579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.142913 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -168.819 Base-Backbone interact. energy: -0.001 local terms energy: -163.531240 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -591.862439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.862439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.329661 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.001 local terms energy: -160.653137 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -577.541885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.541885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.600927 (E_RNA) where: Base-Base interactions energy: -434.402 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.009 local terms energy: -143.189035 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -533.224837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.224837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.086689 (E_RNA) where: Base-Base interactions energy: -394.038 where: short stacking energy: -144.804 Base-Backbone interact. energy: -1.381 local terms energy: -138.667964 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -566.177483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.177483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325369 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.001 local terms energy: -143.869863 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -503.727593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.727593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.444630 (E_RNA) where: Base-Base interactions energy: -375.337 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.028 local terms energy: -130.078810 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -502.191159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.191159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723129 (E_RNA) where: Base-Base interactions energy: -382.642 where: short stacking energy: -144.614 Base-Backbone interact. energy: 1.098 local terms energy: -121.178775 where: bonds (distance) C4'-P energy: -11.174 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -39.499 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: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -494.142345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.142345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.915992 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -133.806 Base-Backbone interact. energy: -0.590 local terms energy: -120.236677 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -36.368 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -622.375826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.375826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.504769 (E_RNA) where: Base-Base interactions energy: -452.415 where: short stacking energy: -177.082 Base-Backbone interact. energy: -0.366 local terms energy: -169.723499 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -51.839 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -602.233457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.720512 (E_RNA) where: Base-Base interactions energy: -441.754 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.002 local terms energy: -160.964139 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -50.828 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: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -593.198224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.198224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.655588 (E_RNA) where: Base-Base interactions energy: -434.836 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.009 local terms energy: -158.811471 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -595.111485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.111485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.274049 (E_RNA) where: Base-Base interactions energy: -432.710 where: short stacking energy: -168.514 Base-Backbone interact. energy: 1.029 local terms energy: -163.592744 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.820 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: 10 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -586.511914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.690807 (E_RNA) where: Base-Base interactions energy: -433.769 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.000 local terms energy: -153.659840 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -510.636774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.636774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.101734 (E_RNA) where: Base-Base interactions energy: -374.725 where: short stacking energy: -137.500 Base-Backbone interact. energy: -0.760 local terms energy: -138.936452 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -569.399894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.399894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711983 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.000 local terms energy: -149.130197 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -47.201 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: 172 Temperature: 1.250000 Total energy: -511.083333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.083333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.591131 (E_RNA) where: Base-Base interactions energy: -382.419 where: short stacking energy: -140.998 Base-Backbone interact. energy: -0.203 local terms energy: -130.141476 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -482.583462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.583462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164632 (E_RNA) where: Base-Base interactions energy: -354.640 where: short stacking energy: -127.296 Base-Backbone interact. energy: -0.274 local terms energy: -129.250553 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -483.984989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.984989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.481080 (E_RNA) where: Base-Base interactions energy: -373.812 where: short stacking energy: -137.855 Base-Backbone interact. energy: -0.026 local terms energy: -111.643443 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -41.091 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: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -611.157476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.157476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.317166 (E_RNA) where: Base-Base interactions energy: -449.962 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.001 local terms energy: -161.354820 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -46.899 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: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -603.009412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.009412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.767248 (E_RNA) where: Base-Base interactions energy: -443.219 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.360 local terms energy: -160.187907 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.628 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: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -607.848999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.848999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.938045 (E_RNA) where: Base-Base interactions energy: -438.513 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.124 local terms energy: -169.301057 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.629 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: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -590.176035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.176035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.305842 (E_RNA) where: Base-Base interactions energy: -439.255 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.240 local terms energy: -151.833876 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -578.685774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905022 (E_RNA) where: Base-Base interactions energy: -426.155 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.004 local terms energy: -152.746023 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -577.909095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.909095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.337614 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.048 local terms energy: -151.664894 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -512.416702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.416702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.539462 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -143.736 Base-Backbone interact. energy: -0.441 local terms energy: -136.198735 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -41.250 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: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -496.697339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.697339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.937633 (E_RNA) where: Base-Base interactions energy: -384.918 where: short stacking energy: -140.437 Base-Backbone interact. energy: -0.378 local terms energy: -112.640824 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -35.634 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: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -508.384847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.384847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936496 (E_RNA) where: Base-Base interactions energy: -372.196 where: short stacking energy: -136.635 Base-Backbone interact. energy: -0.077 local terms energy: -136.663591 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.451 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: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -483.918725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.918725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.933638 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -133.244 Base-Backbone interact. energy: 0.333 local terms energy: -130.294686 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -606.551923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.551923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.885271 (E_RNA) where: Base-Base interactions energy: -442.813 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.156 local terms energy: -164.409611 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -598.900385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.900385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131245 (E_RNA) where: Base-Base interactions energy: -439.444 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.013 local terms energy: -159.674307 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.564 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: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -591.472004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.472004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026597 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.575 local terms energy: -159.643851 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -595.270405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.270405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333812 (E_RNA) where: Base-Base interactions energy: -440.452 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.023 local terms energy: -154.858538 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -585.791480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.791480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.983052 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.325 local terms energy: -156.596268 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -561.204899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.204899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.412258 (E_RNA) where: Base-Base interactions energy: -411.123 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.002 local terms energy: -150.287613 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -46.363 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: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -521.560344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.560344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.456240 (E_RNA) where: Base-Base interactions energy: -389.963 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.008 local terms energy: -132.485202 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -39.337 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -524.044327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.044327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.362190 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.185 local terms energy: -144.088318 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -38.383 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: 9, replica: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -503.475609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.475609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.971046 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -143.560 Base-Backbone interact. energy: 1.845 local terms energy: -129.364565 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -521.832441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.832441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.520601 (E_RNA) where: Base-Base interactions energy: -387.713 where: short stacking energy: -146.457 Base-Backbone interact. energy: -0.665 local terms energy: -134.142429 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -40.882 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -614.192136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.192136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.237597 (E_RNA) where: Base-Base interactions energy: -443.277 where: short stacking energy: -169.417 Base-Backbone interact. energy: -0.001 local terms energy: -171.384989 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.344697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.344697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.469509 (E_RNA) where: Base-Base interactions energy: -444.634 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.007 local terms energy: -159.262917 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -598.324352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.324352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.591226 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -169.634 Base-Backbone interact. energy: -0.000 local terms energy: -153.929190 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -50.124 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: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -585.507043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689941 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.011 local terms energy: -153.243044 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -582.720435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.720435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783704 (E_RNA) where: Base-Base interactions energy: -427.686 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.002 local terms energy: -155.095318 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -520.339489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.339489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.498771 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -138.050 Base-Backbone interact. energy: -0.995 local terms energy: -145.873617 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -553.931988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.931988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695723 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -153.131 Base-Backbone interact. energy: -0.003 local terms energy: -142.382321 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -49.131 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: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -518.376229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.376229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.611622 (E_RNA) where: Base-Base interactions energy: -389.723 where: short stacking energy: -131.378 Base-Backbone interact. energy: -1.353 local terms energy: -128.536524 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -526.314367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.314367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.686213 (E_RNA) where: Base-Base interactions energy: -405.475 where: short stacking energy: -148.444 Base-Backbone interact. energy: -0.650 local terms energy: -120.561353 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -37.578 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: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -527.060796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.060796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.649322 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -149.350 Base-Backbone interact. energy: -0.585 local terms energy: -135.771798 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -610.685750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.685750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.929191 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -171.298 Base-Backbone interact. energy: 0.518 local terms energy: -165.126950 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -51.177 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: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -596.295258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.409679 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.003 local terms energy: -146.848633 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -603.060509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246639 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -172.319 Base-Backbone interact. energy: -0.126 local terms energy: -161.766222 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -597.623651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.623651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.900733 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -169.938 Base-Backbone interact. energy: -0.001 local terms energy: -163.845057 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -593.477931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.477931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.638670 (E_RNA) where: Base-Base interactions energy: -434.411 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.083 local terms energy: -159.145127 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -521.697659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.697659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.413753 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -147.006 Base-Backbone interact. energy: 1.760 local terms energy: -129.082856 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -562.846482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.846482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.285451 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.001 local terms energy: -144.567327 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -509.855438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.855438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.641112 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.135 local terms energy: -116.323794 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -36.673 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -547.290735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.290735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677491 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.001 local terms energy: -131.907251 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -512.372460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.372460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.197826 (E_RNA) where: Base-Base interactions energy: -381.296 where: short stacking energy: -134.842 Base-Backbone interact. energy: 2.199 local terms energy: -134.100437 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -40.572 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: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -611.246951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.246951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452591 (E_RNA) where: Base-Base interactions energy: -447.074 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.041 local terms energy: -164.397567 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -51.286 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -606.606184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.606184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.013739 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -172.217 Base-Backbone interact. energy: -0.002 local terms energy: -162.157325 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -589.325498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.325498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.738080 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.062 local terms energy: -164.550494 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -49.163 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: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -588.079672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.079672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439820 (E_RNA) where: Base-Base interactions energy: -437.580 where: short stacking energy: -169.492 Base-Backbone interact. energy: -0.123 local terms energy: -150.736802 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -50.994 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -583.017050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.090947 (E_RNA) where: Base-Base interactions energy: -425.558 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.002 local terms energy: -157.531176 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -572.560216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.670396 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.001 local terms energy: -138.905075 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -514.823741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.823741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.846274 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.204 local terms energy: -130.898837 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -567.003561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.003561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.645348 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.003 local terms energy: -141.798284 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -46.409 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -490.261958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.261958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.956272 (E_RNA) where: Base-Base interactions energy: -357.277 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.159 local terms energy: -135.519724 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -518.790549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.790549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445074 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -147.995 Base-Backbone interact. energy: 3.645 local terms energy: -126.937751 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -609.152120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.152120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.184656 (E_RNA) where: Base-Base interactions energy: -445.079 where: short stacking energy: -172.718 Base-Backbone interact. energy: -0.000 local terms energy: -164.667122 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -607.375667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.375667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.718670 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -173.770 Base-Backbone interact. energy: -0.587 local terms energy: -170.794556 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -35.089 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -53.524 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -594.275528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.275528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.565115 (E_RNA) where: Base-Base interactions energy: -433.562 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.000 local terms energy: -162.953730 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -585.712874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.712874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.189561 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.005 local terms energy: -159.117097 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -22.360 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: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -575.742487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.742487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.037526 (E_RNA) where: Base-Base interactions energy: -418.213 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.000 local terms energy: -157.824191 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -580.317586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.317586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523335 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.005 local terms energy: -147.855528 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.727 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -580.435650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539192 (E_RNA) where: Base-Base interactions energy: -437.296 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.122 local terms energy: -143.121210 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -518.405563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.405563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089812 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -145.439 Base-Backbone interact. energy: -0.854 local terms energy: -137.966797 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -529.309855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.309855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.123925 (E_RNA) where: Base-Base interactions energy: -393.667 where: short stacking energy: -141.917 Base-Backbone interact. energy: 0.692 local terms energy: -137.149677 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -41.076 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: 178 Temperature: 1.350000 Total energy: -489.076482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.076482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.867906 (E_RNA) where: Base-Base interactions energy: -363.079 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.104 local terms energy: -126.684596 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -39.053 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -606.628131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.628131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.972014 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.000 local terms energy: -162.901863 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -606.166811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.166811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918299 (E_RNA) where: Base-Base interactions energy: -443.403 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.000 local terms energy: -163.961594 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -599.702940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.702940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014424 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.123 local terms energy: -160.767668 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -593.556935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.556935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734741 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -169.553 Base-Backbone interact. energy: -0.042 local terms energy: -157.537832 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -52.313 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -580.022955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.581547 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.165 local terms energy: -149.580876 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -49.204 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: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -574.485894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.585394 (E_RNA) where: Base-Base interactions energy: -431.652 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.000 local terms energy: -142.932516 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -563.309981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.721119 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.020 local terms energy: -146.768075 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -517.452166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.452166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.656716 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.247 local terms energy: -129.216058 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -500.099933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.099933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.353021 (E_RNA) where: Base-Base interactions energy: -363.855 where: short stacking energy: -135.349 Base-Backbone interact. energy: 3.139 local terms energy: -142.636655 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -40.260 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: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -496.623808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.594761 (E_RNA) where: Base-Base interactions energy: -362.612 where: short stacking energy: -126.506 Base-Backbone interact. energy: -0.492 local terms energy: -136.490521 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -611.191774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.191774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.264778 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.001 local terms energy: -172.498979 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -604.973023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.973023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059984 (E_RNA) where: Base-Base interactions energy: -441.640 where: short stacking energy: -172.093 Base-Backbone interact. energy: -0.002 local terms energy: -164.779622 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -593.279069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.279069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.768513 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.045 local terms energy: -155.586380 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -583.709517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.846061 (E_RNA) where: Base-Base interactions energy: -431.738 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.018 local terms energy: -152.089664 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -46.756 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: 180 Temperature: 1.100000 Total energy: -580.808179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.937325 (E_RNA) where: Base-Base interactions energy: -431.537 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.201 local terms energy: -149.199479 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -581.478215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.478215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995100 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.025 local terms energy: -161.536733 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -568.877044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.877044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.075019 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.165 local terms energy: -143.669216 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -520.484302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.484302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.907422 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -139.207 Base-Backbone interact. energy: 0.295 local terms energy: -135.534694 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -43.682 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -493.826859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.826859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.217569 (E_RNA) where: Base-Base interactions energy: -371.751 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.784 local terms energy: -124.683215 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -496.623758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.623758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.081653 (E_RNA) where: Base-Base interactions energy: -362.355 where: short stacking energy: -129.020 Base-Backbone interact. energy: 2.278 local terms energy: -137.004435 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -607.241221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.241221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.700767 (E_RNA) where: Base-Base interactions energy: -451.825 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.001 local terms energy: -155.895735 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -595.785771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.785771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924406 (E_RNA) where: Base-Base interactions energy: -436.352 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.002 local terms energy: -159.569662 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -593.885321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.885321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207133 (E_RNA) where: Base-Base interactions energy: -437.047 where: short stacking energy: -165.383 Base-Backbone interact. energy: 0.566 local terms energy: -157.726050 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.853 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -583.839026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.839026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.014355 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.087 local terms energy: -161.048250 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -583.910612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.514014 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -162.628 Base-Backbone interact. energy: 0.214 local terms energy: -157.078357 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -577.269724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.987963 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.004 local terms energy: -158.778629 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -50.150 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -549.423561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.073625 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -148.291 Base-Backbone interact. energy: -0.005 local terms energy: -146.681169 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -45.894 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: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -501.358840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.358840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.137019 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -136.664 Base-Backbone interact. energy: 0.183 local terms energy: -131.242364 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -473.389385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.389385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.125343 (E_RNA) where: Base-Base interactions energy: -357.160 where: short stacking energy: -128.463 Base-Backbone interact. energy: 1.743 local terms energy: -123.707669 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 5.736 (S_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: 181 Temperature: 1.350000 Total energy: -482.696635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.696635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.298422 (E_RNA) where: Base-Base interactions energy: -359.038 where: short stacking energy: -130.996 Base-Backbone interact. energy: -1.063 local terms energy: -124.411253 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -617.153642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.153642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.558271 (E_RNA) where: Base-Base interactions energy: -453.566 where: short stacking energy: -173.357 Base-Backbone interact. energy: -0.576 local terms energy: -163.660454 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -604.423558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.423558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798207 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -161.272317 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -597.508051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.733845 (E_RNA) where: Base-Base interactions energy: -437.290 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.000 local terms energy: -160.443438 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.611 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -592.005462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.005462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.185803 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.001 local terms energy: -161.003968 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -52.486 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -588.195726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.195726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.902979 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.591 local terms energy: -160.027183 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.306 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -578.354505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.741576 (E_RNA) where: Base-Base interactions energy: -422.056 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.000 local terms energy: -157.207750 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -576.611440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937590 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -166.205 Base-Backbone interact. energy: -0.002 local terms energy: -151.465170 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.642 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -517.202583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.202583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.991125 (E_RNA) where: Base-Base interactions energy: -396.263 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.161 local terms energy: -121.567223 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -506.594983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.594983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.815489 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -141.183 Base-Backbone interact. energy: 1.339 local terms energy: -131.051706 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -475.158223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.158223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.111222 (E_RNA) where: Base-Base interactions energy: -375.122 where: short stacking energy: -136.038 Base-Backbone interact. energy: 2.642 local terms energy: -105.631032 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -22.339 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -606.843540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.843540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.995222 (E_RNA) where: Base-Base interactions energy: -445.995 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.000 local terms energy: -162.278355 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -605.115948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.115948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.594367 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.043 local terms energy: -166.112041 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -598.640869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.640869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.747972 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.156 local terms energy: -159.114386 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -585.762799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.762799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.262169 (E_RNA) where: Base-Base interactions energy: -421.476 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.250 local terms energy: -164.536365 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -50.295 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: 183 Temperature: 1.100000 Total energy: -596.074090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.074090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.434204 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.002 local terms energy: -158.969801 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -579.499264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.499264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.789615 (E_RNA) where: Base-Base interactions energy: -429.580 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.003 local terms energy: -150.206925 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -573.355102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.355102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.862976 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.156 local terms energy: -148.746350 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -516.418879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.418879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.030876 (E_RNA) where: Base-Base interactions energy: -370.974 where: short stacking energy: -133.287 Base-Backbone interact. energy: 0.144 local terms energy: -147.235150 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -496.340717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.340717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.737570 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -138.474 Base-Backbone interact. energy: -0.996 local terms energy: -120.872572 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -474.196025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.196025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.128681 (E_RNA) where: Base-Base interactions energy: -346.539 where: short stacking energy: -123.320 Base-Backbone interact. energy: 0.393 local terms energy: -128.983066 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -33.999 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: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -620.656938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.656938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.931719 (E_RNA) where: Base-Base interactions energy: -447.582 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.001 local terms energy: -173.348667 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -597.652325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.652325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.935594 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.581 local terms energy: -164.011526 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.283 (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: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -587.751700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.751700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926126 (E_RNA) where: Base-Base interactions energy: -436.568 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.575 local terms energy: -150.782801 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -585.138912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.138912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852370 (E_RNA) where: Base-Base interactions energy: -431.392 where: short stacking energy: -168.411 Base-Backbone interact. energy: -0.289 local terms energy: -154.171619 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -591.205172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.205172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503164 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.002 local terms energy: -154.586708 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -51.076 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -582.037196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494725 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.001 local terms energy: -149.323344 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -564.230302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.230302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.409059 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.004 local terms energy: -142.294127 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -518.786171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.786171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.400760 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -139.231 Base-Backbone interact. energy: -0.680 local terms energy: -137.142172 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -18.659 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -521.855460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.855460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.698359 (E_RNA) where: Base-Base interactions energy: -379.980 where: short stacking energy: -137.780 Base-Backbone interact. energy: 2.306 local terms energy: -145.023966 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -485.565565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.565565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.248850 (E_RNA) where: Base-Base interactions energy: -375.845 where: short stacking energy: -138.479 Base-Backbone interact. energy: 1.519 local terms energy: -116.922258 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -613.810924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.810924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.312462 (E_RNA) where: Base-Base interactions energy: -446.036 where: short stacking energy: -174.469 Base-Backbone interact. energy: -0.001 local terms energy: -168.275145 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -50.796 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: 2, replica: 10 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -605.620897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.620897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.776397 (E_RNA) where: Base-Base interactions energy: -438.401 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.048 local terms energy: -167.326755 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -593.500112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.500112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.802382 (E_RNA) where: Base-Base interactions energy: -434.961 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.003 local terms energy: -158.838921 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -601.079924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.079924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.608728 (E_RNA) where: Base-Base interactions energy: -432.797 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.000 local terms energy: -168.811523 where: bonds (distance) C4'-P energy: -31.182 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -580.590741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.590741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958327 (E_RNA) where: Base-Base interactions energy: -419.074 where: short stacking energy: -155.444 Base-Backbone interact. energy: -0.866 local terms energy: -161.018317 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -578.519070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.849332 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.247 local terms energy: -147.781838 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -578.134974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.134974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.412359 (E_RNA) where: Base-Base interactions energy: -428.858 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.011 local terms energy: -149.543590 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.227 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -511.681727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.681727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563812 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -146.943 Base-Backbone interact. energy: 0.009 local terms energy: -123.393435 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -38.085 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -504.192079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.192079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092776 (E_RNA) where: Base-Base interactions energy: -369.955 where: short stacking energy: -128.445 Base-Backbone interact. energy: 3.454 local terms energy: -139.649627 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -488.613610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.613610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.402489 (E_RNA) where: Base-Base interactions energy: -368.247 where: short stacking energy: -129.508 Base-Backbone interact. energy: -0.385 local terms energy: -120.770051 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -606.753330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.753330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.869681 (E_RNA) where: Base-Base interactions energy: -445.420 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.001 local terms energy: -161.448772 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -595.329590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518730 (E_RNA) where: Base-Base interactions energy: -439.163 where: short stacking energy: -166.310 Base-Backbone interact. energy: -0.000 local terms energy: -156.535961 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -601.386645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.386645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630661 (E_RNA) where: Base-Base interactions energy: -444.144 where: short stacking energy: -168.816 Base-Backbone interact. energy: -0.000 local terms energy: -157.486301 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -594.758043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.758043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107346 (E_RNA) where: Base-Base interactions energy: -435.584 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.789 local terms energy: -158.734420 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -51.462 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: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -585.086937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.086937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.262885 (E_RNA) where: Base-Base interactions energy: -430.900 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.589 local terms energy: -153.773726 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -576.410187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.410187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747875 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.045 local terms energy: -152.080690 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -51.755 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: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -564.604860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.604860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.772796 (E_RNA) where: Base-Base interactions energy: -424.685 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.001 local terms energy: -140.086400 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -523.356325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.356325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.947658 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -143.461 Base-Backbone interact. energy: 0.427 local terms energy: -132.629413 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -39.189 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: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -499.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.541936 (E_RNA) where: Base-Base interactions energy: -376.305 where: short stacking energy: -136.659 Base-Backbone interact. energy: -0.658 local terms energy: -125.578431 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -498.718763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.718763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.420911 (E_RNA) where: Base-Base interactions energy: -370.973 where: short stacking energy: -136.496 Base-Backbone interact. energy: -0.719 local terms energy: -131.733807 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -614.897229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.897229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.259245 (E_RNA) where: Base-Base interactions energy: -450.822 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.008 local terms energy: -164.428932 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -50.611 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: 187 Temperature: 0.950000 Total energy: -603.116583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.116583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.524113 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -174.381 Base-Backbone interact. energy: -0.000 local terms energy: -160.067215 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -49.272 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: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -598.407495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.407495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.733889 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.412 local terms energy: -161.450562 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -47.752 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -586.532031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.532031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.703164 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.006 local terms energy: -151.835445 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -583.717847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.717847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.978368 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.009 local terms energy: -156.084462 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -575.382200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620048 (E_RNA) where: Base-Base interactions energy: -437.280 where: short stacking energy: -172.633 Base-Backbone interact. energy: 1.598 local terms energy: -140.295405 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -579.813013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.813013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.078244 (E_RNA) where: Base-Base interactions energy: -426.233 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.044 local terms energy: -153.801570 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -517.128417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.128417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700184 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -140.509 Base-Backbone interact. energy: -0.021 local terms energy: -129.096068 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -39.596 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: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -504.741500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.741500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.679526 (E_RNA) where: Base-Base interactions energy: -368.616 where: short stacking energy: -129.655 Base-Backbone interact. energy: 2.909 local terms energy: -141.973330 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -501.038353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.038353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.865863 (E_RNA) where: Base-Base interactions energy: -369.069 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.381 local terms energy: -132.415522 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -613.112364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.112364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.220281 (E_RNA) where: Base-Base interactions energy: -450.018 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.001 local terms energy: -163.201585 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -50.738 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: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -600.424794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549713 (E_RNA) where: Base-Base interactions energy: -443.471 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.197 local terms energy: -156.882238 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -596.533259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.533259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.913151 (E_RNA) where: Base-Base interactions energy: -436.893 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -160.018983 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.021 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -588.841677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.408079 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.002 local terms energy: -157.142152 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -592.474806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.626712 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.004 local terms energy: -160.925802 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -575.690304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.690304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811358 (E_RNA) where: Base-Base interactions energy: -428.107 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.004 local terms energy: -147.700266 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -566.083960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.083960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.587466 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.012 local terms energy: -144.047409 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.157 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -525.557198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.557198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.283534 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.255 local terms energy: -124.668648 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -511.168761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.168761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.828533 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -139.368 Base-Backbone interact. energy: -0.298 local terms energy: -140.431006 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 3.660 (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: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -486.910589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.910589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.955179 (E_RNA) where: Base-Base interactions energy: -354.940 where: short stacking energy: -127.525 Base-Backbone interact. energy: 2.985 local terms energy: -141.000652 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -615.388922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.388922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.457204 (E_RNA) where: Base-Base interactions energy: -448.718 where: short stacking energy: -171.150 Base-Backbone interact. energy: -0.004 local terms energy: -166.735083 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -27.796 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -602.833375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042470 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.000 local terms energy: -169.329387 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -588.926885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.164220 (E_RNA) where: Base-Base interactions energy: -431.088 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.123 local terms energy: -157.953820 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -48.607 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: 189 Temperature: 1.050000 Total energy: -594.287246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.287246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509747 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -171.383 Base-Backbone interact. energy: -0.001 local terms energy: -151.493803 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -49.742 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -593.167712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.167712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.325889 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.008 local terms energy: -156.953835 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -572.187539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.187539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743710 (E_RNA) where: Base-Base interactions energy: -421.177 where: short stacking energy: -163.494 Base-Backbone interact. energy: -0.004 local terms energy: -151.562405 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.759 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -556.724318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.508996 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -155.175 Base-Backbone interact. energy: -0.001 local terms energy: -145.016950 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -522.372453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.372453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.453501 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -137.601 Base-Backbone interact. energy: 2.514 local terms energy: -136.408013 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -534.976321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.976321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.359994 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -146.904 Base-Backbone interact. energy: 0.285 local terms energy: -134.631016 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.808 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: 189 Temperature: 1.350000 Total energy: -481.139232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.139232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.520620 (E_RNA) where: Base-Base interactions energy: -364.807 where: short stacking energy: -128.938 Base-Backbone interact. energy: 0.145 local terms energy: -120.858749 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -36.227 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -608.223988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.223988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295639 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -173.206 Base-Backbone interact. energy: -0.175 local terms energy: -165.020519 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.598 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -601.740663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.740663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.916236 (E_RNA) where: Base-Base interactions energy: -437.078 where: short stacking energy: -170.593 Base-Backbone interact. energy: -0.001 local terms energy: -164.837274 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.228774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.228774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.442803 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.001 local terms energy: -166.003396 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.946 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -584.309011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861330 (E_RNA) where: Base-Base interactions energy: -435.759 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.005 local terms energy: -149.098037 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -574.161741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.161741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823717 (E_RNA) where: Base-Base interactions energy: -430.242 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.398 local terms energy: -144.183755 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -580.040457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.040457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210325 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.122 local terms energy: -146.286064 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -571.754538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.091464 (E_RNA) where: Base-Base interactions energy: -427.600 where: short stacking energy: -162.390 Base-Backbone interact. energy: -0.291 local terms energy: -144.200847 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -512.935173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.935173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.076152 (E_RNA) where: Base-Base interactions energy: -371.164 where: short stacking energy: -137.105 Base-Backbone interact. energy: 3.036 local terms energy: -145.948173 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -480.020655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.020655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.000372 (E_RNA) where: Base-Base interactions energy: -353.830 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.061 local terms energy: -127.109699 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -505.460120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.460120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.054074 (E_RNA) where: Base-Base interactions energy: -369.116 where: short stacking energy: -132.463 Base-Backbone interact. energy: 1.161 local terms energy: -139.099494 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -39.676 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -612.327366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.327366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.364643 (E_RNA) where: Base-Base interactions energy: -446.973 where: short stacking energy: -173.545 Base-Backbone interact. energy: -0.002 local terms energy: -165.389066 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.082 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: 191 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: -603.966867 (E_RNA) where: Base-Base interactions energy: -447.585 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.002 local terms energy: -158.422715 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -602.617999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.808744 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.042 local terms energy: -160.487380 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.795 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -593.039999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.039999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.225793 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.001 local terms energy: -151.551905 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -577.664178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.664178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.978736 (E_RNA) where: Base-Base interactions energy: -429.344 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.001 local terms energy: -148.634524 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -567.960954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.960954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.328692 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.001 local terms energy: -143.466109 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -577.352536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.352536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.479439 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.002 local terms energy: -155.260190 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -520.849704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.849704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.212286 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -148.388 Base-Backbone interact. energy: -1.014 local terms energy: -133.668340 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -482.182514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.182514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.702002 (E_RNA) where: Base-Base interactions energy: -368.291 where: short stacking energy: -135.655 Base-Backbone interact. energy: 0.335 local terms energy: -116.746156 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -34.818 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -509.067512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.067512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.927921 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -138.293 Base-Backbone interact. energy: 1.264 local terms energy: -126.611831 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -38.191 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: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -603.285985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.467952 (E_RNA) where: Base-Base interactions energy: -445.778 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.021 local terms energy: -162.337213 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -606.548578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.548578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.944804 (E_RNA) where: Base-Base interactions energy: -444.136 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.004 local terms energy: -162.804988 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -608.178988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.355436 (E_RNA) where: Base-Base interactions energy: -444.046 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.012 local terms energy: -164.296553 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -48.953 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: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -582.113244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.113244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158674 (E_RNA) where: Base-Base interactions energy: -430.710 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.003 local terms energy: -151.445341 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -576.956221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.956221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.986544 (E_RNA) where: Base-Base interactions energy: -430.967 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.124 local terms energy: -145.895598 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -570.236434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.236434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385021 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.002 local terms energy: -142.745429 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -559.511426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.511426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.598877 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.408 local terms energy: -141.685855 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -45.850 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -513.892613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.892613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.132184 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.135 local terms energy: -144.703258 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -512.237837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.237837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.756610 (E_RNA) where: Base-Base interactions energy: -374.325 where: short stacking energy: -137.170 Base-Backbone interact. energy: 1.258 local terms energy: -139.689866 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -40.512 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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -476.306227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.306227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.237337 (E_RNA) where: Base-Base interactions energy: -357.784 where: short stacking energy: -134.233 Base-Backbone interact. energy: 1.950 local terms energy: -125.403088 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -601.543516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.543516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658760 (E_RNA) where: Base-Base interactions energy: -443.368 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -158.634773 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -609.362181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.362181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.612321 (E_RNA) where: Base-Base interactions energy: -442.682 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -166.930106 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -596.931386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.931386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.189812 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.001 local terms energy: -155.585760 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -47.239 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -579.609044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.609044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.054387 (E_RNA) where: Base-Base interactions energy: -428.506 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.007 local terms energy: -151.541235 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -577.216689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.592641 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.045 local terms energy: -149.646276 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -46.538 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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -570.811637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.811637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.242847 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.001 local terms energy: -150.504903 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -49.611 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: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -560.626132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.144758 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.002 local terms energy: -136.952577 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -516.144903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.144903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371081 (E_RNA) where: Base-Base interactions energy: -385.615 where: short stacking energy: -139.199 Base-Backbone interact. energy: 5.613 local terms energy: -137.369607 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -27.043 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -516.718477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.718477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.460049 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -139.521 Base-Backbone interact. energy: 1.790 local terms energy: -135.246926 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -476.366761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.366761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.045729 (E_RNA) where: Base-Base interactions energy: -335.833 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.009 local terms energy: -145.204429 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -611.577383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.577383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.952499 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.000 local terms energy: -168.081541 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -50.833 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: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -596.660132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.660132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.806057 (E_RNA) where: Base-Base interactions energy: -434.919 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.001 local terms energy: -161.911607 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.146 (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: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -588.406865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507525 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.004 local terms energy: -151.694613 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.844 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: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -587.539282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.539282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715546 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.216 local terms energy: -151.385665 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -580.713006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542743 (E_RNA) where: Base-Base interactions energy: -430.746 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.001 local terms energy: -150.795155 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -578.718729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.224163 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.003 local terms energy: -152.174499 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -564.438491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.438491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707244 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.001 local terms energy: -144.878580 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -513.419026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.419026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.135785 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.933 local terms energy: -133.459059 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -37.075 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: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -499.739539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.739539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.701570 (E_RNA) where: Base-Base interactions energy: -368.571 where: short stacking energy: -139.049 Base-Backbone interact. energy: -0.573 local terms energy: -133.558058 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -507.793668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.793668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.824619 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -144.190 Base-Backbone interact. energy: 6.058 local terms energy: -133.603294 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -611.628193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.628193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.746558 (E_RNA) where: Base-Base interactions energy: -452.020 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.004 local terms energy: -159.799552 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -600.308049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.308049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.640191 (E_RNA) where: Base-Base interactions energy: -442.825 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.014 local terms energy: -157.801115 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -599.769762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.769762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.262876 (E_RNA) where: Base-Base interactions energy: -442.985 where: short stacking energy: -176.037 Base-Backbone interact. energy: -0.001 local terms energy: -157.275979 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -588.660686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938566 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.156 local terms energy: -153.832738 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -589.304088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.811189 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.197 local terms energy: -153.392042 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -572.797989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.797989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.195719 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.157 local terms energy: -139.106206 where: bonds (distance) C4'-P energy: -11.027 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -570.068119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385088 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.083 local terms energy: -142.012804 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -494.683554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.683554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.396742 (E_RNA) where: Base-Base interactions energy: -371.553 where: short stacking energy: -137.134 Base-Backbone interact. energy: 4.163 local terms energy: -128.007086 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -518.712696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.712696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.115624 (E_RNA) where: Base-Base interactions energy: -388.833 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.599 local terms energy: -131.683286 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -509.384873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.384873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.081349 (E_RNA) where: Base-Base interactions energy: -376.693 where: short stacking energy: -133.508 Base-Backbone interact. energy: 1.063 local terms energy: -134.786987 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.033960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.232325 (E_RNA) where: Base-Base interactions energy: -442.346 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.312 local terms energy: -163.574854 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.092 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -608.315650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.456453 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.000 local terms energy: -172.544748 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -37.207 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -595.331491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.409695 (E_RNA) where: Base-Base interactions energy: -439.276 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.003 local terms energy: -156.131436 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -590.829429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.829429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992093 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.439237 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.061 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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -571.383361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.383361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.532655 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.003 local terms energy: -159.330649 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -569.778840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.002732 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.001 local terms energy: -145.199874 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -46.864 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: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -561.256251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844345 (E_RNA) where: Base-Base interactions energy: -409.968 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.001 local terms energy: -151.875657 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -497.915636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.915636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.643796 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -139.394 Base-Backbone interact. energy: 0.359 local terms energy: -135.166574 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -514.827255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988853 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -145.059 Base-Backbone interact. energy: 3.768 local terms energy: -126.022946 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -485.747997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.747997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.259685 (E_RNA) where: Base-Base interactions energy: -366.759 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.692 local terms energy: -119.808671 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -608.856614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.856614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.053947 (E_RNA) where: Base-Base interactions energy: -439.724 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.000 local terms energy: -169.329436 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.160 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: 197 Temperature: 0.950000 Total energy: -603.380316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.380316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.677077 (E_RNA) where: Base-Base interactions energy: -441.410 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.399 local terms energy: -161.868251 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.420 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -604.898881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.898881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229375 (E_RNA) where: Base-Base interactions energy: -447.475 where: short stacking energy: -171.812 Base-Backbone interact. energy: -0.012 local terms energy: -157.742834 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -595.160913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.160913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.183497 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -169.374 Base-Backbone interact. energy: -0.015 local terms energy: -150.071578 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -45.777 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: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -575.765612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941938 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -169.073 Base-Backbone interact. energy: -0.012 local terms energy: -142.413992 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -580.237492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.237492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.464438 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.003 local terms energy: -156.078174 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -49.770 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: 197 Temperature: 1.200000 Total energy: -566.398767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.398767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.773039 (E_RNA) where: Base-Base interactions energy: -423.180 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.014 local terms energy: -143.578407 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.827 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: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -524.232597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.232597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.436523 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -148.022 Base-Backbone interact. energy: 0.672 local terms energy: -129.371496 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -499.765909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.743828 (E_RNA) where: Base-Base interactions energy: -368.980 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.456 local terms energy: -135.307650 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -482.359610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.359610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.178413 (E_RNA) where: Base-Base interactions energy: -360.584 where: short stacking energy: -134.315 Base-Backbone interact. energy: -0.231 local terms energy: -123.363992 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -613.575540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.575540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.591877 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.001 local terms energy: -172.413723 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -599.503074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.503074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.769465 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.002 local terms energy: -163.267991 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -51.284 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: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -602.551793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.551793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.614779 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -166.261 Base-Backbone interact. energy: -0.005 local terms energy: -160.408861 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.501 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -596.133576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.133576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318826 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.004 local terms energy: -160.176260 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.980 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -581.940502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.940502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053819 (E_RNA) where: Base-Base interactions energy: -424.190 where: short stacking energy: -164.477 Base-Backbone interact. energy: -0.005 local terms energy: -158.539926 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -575.827664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.827664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.990949 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.008 local terms energy: -143.078619 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.633 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -537.125980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.125980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.744076 (E_RNA) where: Base-Base interactions energy: -405.229 where: short stacking energy: -144.571 Base-Backbone interact. energy: 4.659 local terms energy: -137.174039 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -39.652 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: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -575.053930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182526 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.053 local terms energy: -154.871011 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -505.083271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.083271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.792698 (E_RNA) where: Base-Base interactions energy: -378.762 where: short stacking energy: -138.587 Base-Backbone interact. energy: 0.439 local terms energy: -127.469778 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -478.133899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.133899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.165814 (E_RNA) where: Base-Base interactions energy: -347.493 where: short stacking energy: -129.743 Base-Backbone interact. energy: -0.424 local terms energy: -132.248561 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -615.074067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.074067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.175779 (E_RNA) where: Base-Base interactions energy: -442.030 where: short stacking energy: -168.067 Base-Backbone interact. energy: -0.003 local terms energy: -173.142795 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -50.659 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: 199 Temperature: 0.950000 Total energy: -605.544719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.544719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.757599 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -162.871 Base-Backbone interact. energy: -0.002 local terms energy: -167.421418 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -595.806413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.266526 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -167.695 Base-Backbone interact. energy: -0.000 local terms energy: -161.232475 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -48.980 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -584.983584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.983584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189295 (E_RNA) where: Base-Base interactions energy: -432.718 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.001 local terms energy: -155.840303 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -579.817667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.817667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.012486 (E_RNA) where: Base-Base interactions energy: -432.298 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.001 local terms energy: -147.713841 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -574.072212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.072212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365800 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.239 local terms energy: -147.938504 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -522.537862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.537862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447271 (E_RNA) where: Base-Base interactions energy: -403.965 where: short stacking energy: -154.877 Base-Backbone interact. energy: 3.721 local terms energy: -123.202356 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -37.652 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: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -558.643628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845149 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.001 local terms energy: -145.062790 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -480.731820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.731820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.240166 (E_RNA) where: Base-Base interactions energy: -352.218 where: short stacking energy: -120.986 Base-Backbone interact. energy: 2.944 local terms energy: -132.966871 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -23.067 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.566 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: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -489.044136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.044136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.332759 (E_RNA) where: Base-Base interactions energy: -363.613 where: short stacking energy: -129.339 Base-Backbone interact. energy: 0.372 local terms energy: -128.091982 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -609.876453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.876453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.181204 (E_RNA) where: Base-Base interactions energy: -444.972 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.127 local terms energy: -165.082138 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -607.749146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923169 (E_RNA) where: Base-Base interactions energy: -445.998 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.000 local terms energy: -161.924652 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -48.942 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: 200 Temperature: 1.000000 Total energy: -588.764328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.903043 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.000 local terms energy: -153.745781 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -592.556017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.556017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.897702 (E_RNA) where: Base-Base interactions energy: -432.350 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.001 local terms energy: -160.547068 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -52.234 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: 200 Temperature: 1.100000 Total energy: -585.179986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.179986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.415952 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.161 local terms energy: -147.932072 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -568.346852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.656376 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.005 local terms energy: -153.542425 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -568.832735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.832735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.472233 (E_RNA) where: Base-Base interactions energy: -419.114 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -150.357130 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -528.179799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.179799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.480745 (E_RNA) where: Base-Base interactions energy: -399.795 where: short stacking energy: -143.817 Base-Backbone interact. energy: 1.579 local terms energy: -131.264630 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -498.317331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.317331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.007770 (E_RNA) where: Base-Base interactions energy: -369.132 where: short stacking energy: -138.254 Base-Backbone interact. energy: 0.636 local terms energy: -130.511315 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.571 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -483.277649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.277649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.463929 (E_RNA) where: Base-Base interactions energy: -365.744 where: short stacking energy: -132.415 Base-Backbone interact. energy: 5.352 local terms energy: -125.071806 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -604.506324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.506324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.941712 (E_RNA) where: Base-Base interactions energy: -437.537 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.133 local terms energy: -167.271948 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -51.566 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -596.735057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974209 (E_RNA) where: Base-Base interactions energy: -437.255 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.001 local terms energy: -159.874665 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -601.807415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.807415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.045601 (E_RNA) where: Base-Base interactions energy: -440.438 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.000 local terms energy: -161.607751 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -27.562 tors. eta vs tors. theta energy: -50.195 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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -590.513981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.576363 (E_RNA) where: Base-Base interactions energy: -433.399 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.004 local terms energy: -157.172772 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -50.703 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -588.613575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.613575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938177 (E_RNA) where: Base-Base interactions energy: -430.378 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.002 local terms energy: -158.558281 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -575.379872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.379872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783807 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.297 local terms energy: -155.458884 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.247 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: 201 Temperature: 1.200000 Total energy: -571.349210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.349210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.676680 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -161.822 Base-Backbone interact. energy: -0.001 local terms energy: -151.762765 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -513.293530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.293530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.859421 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -140.451 Base-Backbone interact. energy: 0.494 local terms energy: -125.209835 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -37.953 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: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -515.653136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.653136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.114050 (E_RNA) where: Base-Base interactions energy: -388.748 where: short stacking energy: -141.274 Base-Backbone interact. energy: 2.414 local terms energy: -129.780375 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -39.522 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: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -466.414927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.414927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.899951 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.506 local terms energy: -127.253960 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -611.050392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.050392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.368560 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.002 local terms energy: -170.880274 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -608.782699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.782699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.891219 (E_RNA) where: Base-Base interactions energy: -446.897 where: short stacking energy: -171.496 Base-Backbone interact. energy: -0.000 local terms energy: -161.993761 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -605.156138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.276575 (E_RNA) where: Base-Base interactions energy: -444.627 where: short stacking energy: -172.493 Base-Backbone interact. energy: -0.001 local terms energy: -162.825563 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -595.408043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.408043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.610842 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -169.969 Base-Backbone interact. energy: -0.460 local terms energy: -163.402306 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -577.716461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.716461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.190518 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.000 local terms energy: -151.561830 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -47.951 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: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -582.617786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.275778 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.003 local terms energy: -159.021305 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.930 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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -516.385426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.385426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.723670 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -138.335 Base-Backbone interact. energy: -1.582 local terms energy: -134.167214 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -566.120758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.120758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726839 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -159.924 Base-Backbone interact. energy: -0.284 local terms energy: -146.198047 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -530.645510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.645510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732887 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.384 local terms energy: -142.977286 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -460.963758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.963758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.192915 (E_RNA) where: Base-Base interactions energy: -343.707 where: short stacking energy: -131.601 Base-Backbone interact. energy: 3.041 local terms energy: -123.527698 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -612.034561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.034561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.103776 (E_RNA) where: Base-Base interactions energy: -445.018 where: short stacking energy: -172.169 Base-Backbone interact. energy: -0.000 local terms energy: -167.085021 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -607.242610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.242610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313111 (E_RNA) where: Base-Base interactions energy: -440.988 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.002 local terms energy: -166.323667 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -596.708086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.708086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927726 (E_RNA) where: Base-Base interactions energy: -441.861 where: short stacking energy: -171.567 Base-Backbone interact. energy: -0.001 local terms energy: -155.786780 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -588.201172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.201172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.449426 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.363 local terms energy: -157.960789 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -578.837392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.837392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228878 (E_RNA) where: Base-Base interactions energy: -428.896 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.217 local terms energy: -150.115682 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -585.994977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.994977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255765 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.003 local terms energy: -160.731113 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -531.007350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205841 (E_RNA) where: Base-Base interactions energy: -394.496 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.112 local terms energy: -136.597711 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -568.427772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730619 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.005 local terms energy: -141.969476 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -508.746904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.746904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.367984 (E_RNA) where: Base-Base interactions energy: -378.085 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.019 local terms energy: -136.283912 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -468.784525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.784525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.113645 (E_RNA) where: Base-Base interactions energy: -351.251 where: short stacking energy: -130.759 Base-Backbone interact. energy: 0.652 local terms energy: -123.514785 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 5.329 (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: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -608.161559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.161559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339333 (E_RNA) where: Base-Base interactions energy: -446.345 where: short stacking energy: -172.603 Base-Backbone interact. energy: -0.003 local terms energy: -162.430954 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -36.660 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.914831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.914831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962311 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -166.804 Base-Backbone interact. energy: -0.001 local terms energy: -164.152224 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -49.083 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: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -600.475605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.475605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.548328 (E_RNA) where: Base-Base interactions energy: -443.260 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.003 local terms energy: -157.285115 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -50.291 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: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -587.730195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.730195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.912368 (E_RNA) where: Base-Base interactions energy: -433.309 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.002 local terms energy: -154.601470 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -49.821 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: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -579.082414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.312015 (E_RNA) where: Base-Base interactions energy: -425.840 where: short stacking energy: -164.789 Base-Backbone interact. energy: -0.001 local terms energy: -153.470629 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -567.680008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.026988 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.214 local terms energy: -147.402858 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -573.791957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.791957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.177605 (E_RNA) where: Base-Base interactions energy: -429.837 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.002 local terms energy: -144.338841 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -516.546972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645023 (E_RNA) where: Base-Base interactions energy: -381.909 where: short stacking energy: -131.383 Base-Backbone interact. energy: 2.147 local terms energy: -136.883107 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -472.460738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.460738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.422969 (E_RNA) where: Base-Base interactions energy: -343.632 where: short stacking energy: -130.394 Base-Backbone interact. energy: -1.173 local terms energy: -132.617392 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -38.087 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -491.436292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.436292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.402438 (E_RNA) where: Base-Base interactions energy: -370.716 where: short stacking energy: -129.155 Base-Backbone interact. energy: 4.777 local terms energy: -126.619278 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -614.453305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.453305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.699951 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -170.933 Base-Backbone interact. energy: -0.211 local terms energy: -173.069247 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -51.826 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -603.704336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.704336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947954 (E_RNA) where: Base-Base interactions energy: -446.407 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.540529 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -53.608 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: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -602.373209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.373209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.763666 (E_RNA) where: Base-Base interactions energy: -443.413 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.001 local terms energy: -159.349535 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -50.039 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: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -602.302665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.302665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.783544 (E_RNA) where: Base-Base interactions energy: -434.970 where: short stacking energy: -169.584 Base-Backbone interact. energy: -0.002 local terms energy: -167.811342 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.463427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.463427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488865 (E_RNA) where: Base-Base interactions energy: -428.221 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.002 local terms energy: -157.265680 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -576.523133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.523133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.055050 (E_RNA) where: Base-Base interactions energy: -425.398 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.001 local terms energy: -151.656437 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -579.589415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.114883 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.527 local terms energy: -157.571962 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -500.039292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.039292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.722602 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -149.020 Base-Backbone interact. energy: 3.482 local terms energy: -126.161533 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -473.844849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.023507 (E_RNA) where: Base-Base interactions energy: -345.285 where: short stacking energy: -130.571 Base-Backbone interact. energy: 0.480 local terms energy: -134.219268 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -495.180727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.180727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.544605 (E_RNA) where: Base-Base interactions energy: -374.133 where: short stacking energy: -137.141 Base-Backbone interact. energy: 1.584 local terms energy: -126.995635 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -37.099 Dist. restrs. and SS energy: 4.364 (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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -608.667138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.667138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.003373 (E_RNA) where: Base-Base interactions energy: -446.065 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.001 local terms energy: -162.937967 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -51.511 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: 206 Temperature: 0.950000 Total energy: -607.907528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.907528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.104626 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.001 local terms energy: -165.743859 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -50.128 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -597.611930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.611930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.961301 (E_RNA) where: Base-Base interactions energy: -440.399 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.285 local terms energy: -158.938901 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -594.315678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.315678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.407992 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.124 local terms energy: -166.580552 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.836 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -583.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706014 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.298 local terms energy: -158.090243 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -50.049 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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -575.612329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.612329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.912996 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.046 local terms energy: -148.604843 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -559.583857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.093139 (E_RNA) where: Base-Base interactions energy: -416.910 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.691 local terms energy: -142.492151 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -504.671081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.671081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.097620 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -136.317 Base-Backbone interact. energy: 2.839 local terms energy: -136.698603 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 9.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -517.795275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.795275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.635430 (E_RNA) where: Base-Base interactions energy: -381.799 where: short stacking energy: -143.641 Base-Backbone interact. energy: -0.228 local terms energy: -136.609285 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -467.194608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.194608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.830732 (E_RNA) where: Base-Base interactions energy: -352.094 where: short stacking energy: -133.447 Base-Backbone interact. energy: -0.620 local terms energy: -117.116962 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -34.393 Dist. restrs. and SS energy: 2.636 (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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -608.032136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389200 (E_RNA) where: Base-Base interactions energy: -436.888 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.745 local terms energy: -170.756264 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -52.422 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -613.382648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.382648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.534411 (E_RNA) where: Base-Base interactions energy: -447.120 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.001 local terms energy: -166.414081 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -595.230350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.411312 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.001 local terms energy: -157.202480 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.209 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -597.216366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.216366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382442 (E_RNA) where: Base-Base interactions energy: -432.269 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.000 local terms energy: -165.113338 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -53.081 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: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -591.941293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.148205 (E_RNA) where: Base-Base interactions energy: -438.271 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.412 local terms energy: -153.464915 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -581.308341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.308341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.416904 (E_RNA) where: Base-Base interactions energy: -432.586 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.007 local terms energy: -148.824030 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -571.649246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.445954 (E_RNA) where: Base-Base interactions energy: -426.170 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.361 local terms energy: -146.245987 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -516.856260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.856260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.125245 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -139.097 Base-Backbone interact. energy: -0.027 local terms energy: -128.615017 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -505.358367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839537 (E_RNA) where: Base-Base interactions energy: -376.817 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.395 local terms energy: -128.627518 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -39.447 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: 207 Temperature: 1.350000 Total energy: -426.165083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.165083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.624941 (E_RNA) where: Base-Base interactions energy: -315.292 where: short stacking energy: -116.881 Base-Backbone interact. energy: -0.167 local terms energy: -121.166345 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 10.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -617.468301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.468301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.798430 (E_RNA) where: Base-Base interactions energy: -447.857 where: short stacking energy: -170.658 Base-Backbone interact. energy: -0.280 local terms energy: -169.661664 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -612.290420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.290420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.489221 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -170.146 Base-Backbone interact. energy: -0.397 local terms energy: -173.514221 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -600.843624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.969408 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.001 local terms energy: -160.671729 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -53.231 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: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -584.187557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550852 (E_RNA) where: Base-Base interactions energy: -436.396 where: short stacking energy: -168.917 Base-Backbone interact. energy: -0.001 local terms energy: -148.844222 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -579.327094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.401007 (E_RNA) where: Base-Base interactions energy: -429.764 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.004 local terms energy: -149.632682 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -589.419614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.592324 (E_RNA) where: Base-Base interactions energy: -432.632 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.002 local terms energy: -156.958646 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -564.226464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.226464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.775864 (E_RNA) where: Base-Base interactions energy: -422.992 where: short stacking energy: -154.827 Base-Backbone interact. energy: -0.216 local terms energy: -142.174521 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -525.186912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.186912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.425736 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.056 local terms energy: -142.412145 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -508.283079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.283079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.533424 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -138.817 Base-Backbone interact. energy: -1.398 local terms energy: -126.028684 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -38.655 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: 208 Temperature: 1.350000 Total energy: -441.398463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.398463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.148445 (E_RNA) where: Base-Base interactions energy: -338.311 where: short stacking energy: -121.512 Base-Backbone interact. energy: -0.031 local terms energy: -108.805887 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -32.368 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -609.395659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.395659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.809230 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -174.910 Base-Backbone interact. energy: -0.001 local terms energy: -168.544355 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -48.834 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: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -605.195381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.195381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.528617 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.000 local terms energy: -168.129838 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -606.044004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.044004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.172595 (E_RNA) where: Base-Base interactions energy: -444.280 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.017 local terms energy: -162.354629 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -589.913868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.913868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.122266 (E_RNA) where: Base-Base interactions energy: -430.999 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.026 local terms energy: -159.097361 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -584.798431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.798431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.089988 (E_RNA) where: Base-Base interactions energy: -428.889 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.001 local terms energy: -156.200152 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.065 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: 209 Temperature: 1.150000 Total energy: -575.306683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.306683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429832 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.001 local terms energy: -142.251456 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -47.819 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -563.920567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.920567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.199634 (E_RNA) where: Base-Base interactions energy: -417.352 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.000 local terms energy: -150.519179 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -511.545985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.545985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.766807 (E_RNA) where: Base-Base interactions energy: -385.254 where: short stacking energy: -145.435 Base-Backbone interact. energy: 0.567 local terms energy: -128.079711 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -42.474 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -531.630750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.416943 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.547 local terms energy: -136.230498 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -434.329182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.329182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.045937 (E_RNA) where: Base-Base interactions energy: -317.097 where: short stacking energy: -112.837 Base-Backbone interact. energy: 0.567 local terms energy: -121.516682 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -606.060363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.060363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.293946 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.002 local terms energy: -172.022718 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -33.582 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -603.467753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.467753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857847 (E_RNA) where: Base-Base interactions energy: -445.074 where: short stacking energy: -174.261 Base-Backbone interact. energy: -0.003 local terms energy: -158.781048 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -599.455975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.455975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560474 (E_RNA) where: Base-Base interactions energy: -438.966 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.003 local terms energy: -160.591089 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.762 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -593.883706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.883706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.325231 (E_RNA) where: Base-Base interactions energy: -428.211 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.018 local terms energy: -166.095736 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -592.830891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.100399 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.001 local terms energy: -165.904820 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -575.145822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.145822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446541 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.010 local terms energy: -149.573477 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -569.064892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203378 (E_RNA) where: Base-Base interactions energy: -423.867 where: short stacking energy: -157.095 Base-Backbone interact. energy: -0.015 local terms energy: -145.387762 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -515.870951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.870951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.667883 (E_RNA) where: Base-Base interactions energy: -383.579 where: short stacking energy: -142.387 Base-Backbone interact. energy: -1.471 local terms energy: -131.618002 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -534.806743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218685 (E_RNA) where: Base-Base interactions energy: -390.569 where: short stacking energy: -145.655 Base-Backbone interact. energy: 1.241 local terms energy: -146.148104 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -447.213241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.213241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.483577 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -123.615 Base-Backbone interact. energy: -0.287 local terms energy: -131.258693 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 8.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -615.911650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.318353 (E_RNA) where: Base-Base interactions energy: -457.640 where: short stacking energy: -178.257 Base-Backbone interact. energy: -0.044 local terms energy: -160.046595 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -604.128097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.128097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.366172 (E_RNA) where: Base-Base interactions energy: -440.164 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.000 local terms energy: -164.202139 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -49.941 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -603.498145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.498145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.705882 (E_RNA) where: Base-Base interactions energy: -443.084 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.002 local terms energy: -160.620518 where: bonds (distance) C4'-P energy: -29.644 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.408 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: 211 Temperature: 1.050000 Total energy: -587.063538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.063538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.758840 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.018 local terms energy: -155.719355 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -587.165975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.165975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.478902 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.003 local terms energy: -147.975758 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -578.077171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.077171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.746120 (E_RNA) where: Base-Base interactions energy: -424.320 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.004 local terms energy: -155.648277 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -583.049552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.211441 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -165.505 Base-Backbone interact. energy: -0.157 local terms energy: -149.550973 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -528.356231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205973 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -144.913 Base-Backbone interact. energy: 0.939 local terms energy: -138.150148 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -493.785198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.785198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154985 (E_RNA) where: Base-Base interactions energy: -372.553 where: short stacking energy: -136.238 Base-Backbone interact. energy: -0.489 local terms energy: -128.113517 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 7.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -471.045310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.045310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.304740 (E_RNA) where: Base-Base interactions energy: -353.338 where: short stacking energy: -131.837 Base-Backbone interact. energy: 0.276 local terms energy: -121.243037 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.936 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: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -613.407009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.407009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.578993 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -177.778 Base-Backbone interact. energy: -0.164 local terms energy: -166.642935 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -605.036222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.036222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.148139 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -169.633 Base-Backbone interact. energy: -0.005 local terms energy: -165.337840 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -592.494641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602251 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -167.956 Base-Backbone interact. energy: -0.280 local terms energy: -152.635347 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -600.373379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.373379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.525861 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.001 local terms energy: -160.587624 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -577.755890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.755890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938161 (E_RNA) where: Base-Base interactions energy: -433.227 where: short stacking energy: -167.207 Base-Backbone interact. energy: 0.445 local terms energy: -145.155289 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -565.787153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.358547 (E_RNA) where: Base-Base interactions energy: -417.355 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.009 local terms energy: -148.994605 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.270 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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -530.187896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.187896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519175 (E_RNA) where: Base-Base interactions energy: -399.889 where: short stacking energy: -153.975 Base-Backbone interact. energy: 0.205 local terms energy: -131.834740 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -562.534285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.534285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.187004 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.002 local terms energy: -157.905445 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -517.977728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.977728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.908869 (E_RNA) where: Base-Base interactions energy: -381.601 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.077 local terms energy: -143.230399 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 6.931 (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: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -484.315772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.315772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.021635 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -139.418 Base-Backbone interact. energy: 2.929 local terms energy: -105.445082 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -612.877062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.877062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.131311 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -175.424 Base-Backbone interact. energy: -0.000 local terms energy: -165.145796 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -608.389048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.389048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.629072 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.000 local terms energy: -168.932818 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -53.172 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -594.852903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224422 (E_RNA) where: Base-Base interactions energy: -437.249 where: short stacking energy: -164.527 Base-Backbone interact. energy: -0.001 local terms energy: -157.974397 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.056 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -596.381648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674909 (E_RNA) where: Base-Base interactions energy: -440.544 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.294 local terms energy: -155.836405 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -49.137 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: 213 Temperature: 1.100000 Total energy: -589.366334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.366334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.653918 (E_RNA) where: Base-Base interactions energy: -425.215 where: short stacking energy: -156.674 Base-Backbone interact. energy: 0.547 local terms energy: -165.781444 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.288 (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: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -574.295891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.295891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.673501 (E_RNA) where: Base-Base interactions energy: -423.031 where: short stacking energy: -161.718 Base-Backbone interact. energy: -0.002 local terms energy: -152.076406 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -537.331954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.331954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.283378 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -150.888 Base-Backbone interact. energy: 0.411 local terms energy: -144.246580 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -566.758743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.065534 (E_RNA) where: Base-Base interactions energy: -417.032 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.000 local terms energy: -150.033437 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.413 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -524.065192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.065192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.600529 (E_RNA) where: Base-Base interactions energy: -388.185 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.018 local terms energy: -136.397530 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -499.071343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.071343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.565412 (E_RNA) where: Base-Base interactions energy: -378.972 where: short stacking energy: -137.263 Base-Backbone interact. energy: 2.252 local terms energy: -122.845490 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -611.922803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.922803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.137308 (E_RNA) where: Base-Base interactions energy: -450.844 where: short stacking energy: -174.446 Base-Backbone interact. energy: -0.123 local terms energy: -161.170866 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.358 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: 214 Temperature: 0.950000 Total energy: -607.283451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565279 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -172.168 Base-Backbone interact. energy: -0.283 local terms energy: -166.459885 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -603.828792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.174802 (E_RNA) where: Base-Base interactions energy: -444.514 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.126 local terms energy: -159.534921 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -49.552 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: 214 Temperature: 1.050000 Total energy: -602.376897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536888 (E_RNA) where: Base-Base interactions energy: -444.755 where: short stacking energy: -169.507 Base-Backbone interact. energy: -0.000 local terms energy: -157.781445 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -576.597916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.597916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828920 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.001 local terms energy: -141.281730 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -51.826 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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -584.389798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.389798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.903745 (E_RNA) where: Base-Base interactions energy: -437.469 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.004 local terms energy: -149.723043 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -587.489457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.706317 (E_RNA) where: Base-Base interactions energy: -432.546 where: short stacking energy: -168.299 Base-Backbone interact. energy: -0.000 local terms energy: -155.160101 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -538.441735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.441735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135629 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -153.046 Base-Backbone interact. energy: 2.031 local terms energy: -138.618975 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -509.567476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.567476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.474347 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -135.411 Base-Backbone interact. energy: 5.710 local terms energy: -133.591181 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -560.687695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.269450 (E_RNA) where: Base-Base interactions energy: -422.041 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.021 local terms energy: -139.207671 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -616.336331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.336331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.477634 (E_RNA) where: Base-Base interactions energy: -449.607 where: short stacking energy: -169.444 Base-Backbone interact. energy: -0.000 local terms energy: -166.870550 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -606.550645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.550645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.565049 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -171.784 Base-Backbone interact. energy: -0.001 local terms energy: -158.516372 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -604.188809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290734 (E_RNA) where: Base-Base interactions energy: -439.225 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.000 local terms energy: -165.065455 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -595.020119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.020119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.143246 (E_RNA) where: Base-Base interactions energy: -447.809 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.001 local terms energy: -147.333158 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -575.509069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.509069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.885026 (E_RNA) where: Base-Base interactions energy: -430.492 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.045 local terms energy: -145.347596 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -47.566 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: 215 Temperature: 1.150000 Total energy: -576.338342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.338342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.489556 (E_RNA) where: Base-Base interactions energy: -420.811 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.001 local terms energy: -155.678074 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -571.282495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.919944 (E_RNA) where: Base-Base interactions energy: -419.643 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.241 local terms energy: -152.746201 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -523.265344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.562735 (E_RNA) where: Base-Base interactions energy: -396.760 where: short stacking energy: -146.069 Base-Backbone interact. energy: 4.292 local terms energy: -132.034586 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -499.118880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.118880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.839145 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -133.307 Base-Backbone interact. energy: 0.976 local terms energy: -136.216961 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -530.842375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.842375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.484183 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.305 local terms energy: -126.138510 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -613.902641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.902641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.098417 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.281 local terms energy: -168.254502 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.399 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: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.987373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603677 (E_RNA) where: Base-Base interactions energy: -428.133 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.005 local terms energy: -167.987814 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -599.416996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.958215 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -169.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.724462 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -50.486 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: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -588.162841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.162841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.363349 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.008 local terms energy: -155.523651 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.099 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: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -584.808833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.198551 (E_RNA) where: Base-Base interactions energy: -433.308 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -151.889210 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.079 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -569.437966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.437966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.076492 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.003 local terms energy: -144.752668 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -542.878974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.271305 (E_RNA) where: Base-Base interactions energy: -396.635 where: short stacking energy: -144.754 Base-Backbone interact. energy: -0.895 local terms energy: -145.835837 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -40.405 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -559.342019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.342019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885943 (E_RNA) where: Base-Base interactions energy: -418.761 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.004 local terms energy: -141.121393 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -47.016 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: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -539.257840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.882813 (E_RNA) where: Base-Base interactions energy: -415.096 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.293 local terms energy: -125.704196 where: bonds (distance) C4'-P energy: -11.613 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -497.653523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.653523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.641142 (E_RNA) where: Base-Base interactions energy: -368.474 where: short stacking energy: -130.189 Base-Backbone interact. energy: 2.299 local terms energy: -132.466123 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -40.557 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -606.122850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.122850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.522602 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.827 local terms energy: -160.465711 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -605.516697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687185 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -172.056 Base-Backbone interact. energy: -0.001 local terms energy: -166.824811 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -52.788 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -594.509167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.509167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.021282 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.587 local terms energy: -157.444145 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -588.341900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.341900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.636234 (E_RNA) where: Base-Base interactions energy: -435.789 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.003 local terms energy: -152.844729 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -47.722 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: 217 Temperature: 1.100000 Total energy: -580.711958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.711958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.037825 (E_RNA) where: Base-Base interactions energy: -422.472 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.005 local terms energy: -158.561036 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.277 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: 217 Temperature: 1.150000 Total energy: -577.838257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.838257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.316670 (E_RNA) where: Base-Base interactions energy: -425.467 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.265 local terms energy: -152.749191 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -546.186706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.186706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601680 (E_RNA) where: Base-Base interactions energy: -406.852 where: short stacking energy: -151.822 Base-Backbone interact. energy: 0.754 local terms energy: -140.772028 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -551.042073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.042073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.376351 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.044 local terms energy: -136.048516 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -554.277609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.277609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.025368 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.006 local terms energy: -137.850607 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -473.959756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.959756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.739395 (E_RNA) where: Base-Base interactions energy: -354.158 where: short stacking energy: -138.494 Base-Backbone interact. energy: 0.940 local terms energy: -122.520919 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -39.834 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -613.940554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.940554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.983844 (E_RNA) where: Base-Base interactions energy: -452.094 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.785305 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -601.867814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.867814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.053830 (E_RNA) where: Base-Base interactions energy: -439.781 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.123 local terms energy: -162.149553 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -591.441433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.441433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.791297 (E_RNA) where: Base-Base interactions energy: -443.150 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.166 local terms energy: -148.475507 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -590.354363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.354363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.380390 (E_RNA) where: Base-Base interactions energy: -441.369 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.254 local terms energy: -148.756703 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -580.052863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.052863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259983 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.001 local terms energy: -155.350241 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -568.698468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.309604 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.576 local terms energy: -144.831153 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -552.377522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.903085 (E_RNA) where: Base-Base interactions energy: -412.581 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.001 local terms energy: -140.321421 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -530.820493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.820493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.151539 (E_RNA) where: Base-Base interactions energy: -401.771 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.324 local terms energy: -129.157480 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -551.729320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.729320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.619427 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -157.742 Base-Backbone interact. energy: -0.078 local terms energy: -137.005925 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -46.903 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: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -490.062063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.062063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.748517 (E_RNA) where: Base-Base interactions energy: -377.625 where: short stacking energy: -136.882 Base-Backbone interact. energy: -1.984 local terms energy: -111.139401 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -610.432678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.432678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.839329 (E_RNA) where: Base-Base interactions energy: -440.731 where: short stacking energy: -170.493 Base-Backbone interact. energy: -0.003 local terms energy: -170.106195 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.098 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: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -605.235898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.235898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351307 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -172.907 Base-Backbone interact. energy: -0.042 local terms energy: -160.127749 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -598.620492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.620492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.024302 (E_RNA) where: Base-Base interactions energy: -439.134 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -159.889649 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -48.283 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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -587.168946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699151 (E_RNA) where: Base-Base interactions energy: -423.566 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.635 local terms energy: -163.609348 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -570.994558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230693 (E_RNA) where: Base-Base interactions energy: -433.062 where: short stacking energy: -165.793 Base-Backbone interact. energy: -0.003 local terms energy: -138.356660 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -568.698615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.951776 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.002 local terms energy: -154.587775 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -561.207194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.207194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.448473 (E_RNA) where: Base-Base interactions energy: -416.473 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.212 local terms energy: -144.763756 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -558.012387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.012387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439866 (E_RNA) where: Base-Base interactions energy: -413.095 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.002 local terms energy: -145.342722 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.170 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -513.210713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.210713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.410004 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -141.069 Base-Backbone interact. energy: -0.525 local terms energy: -137.938915 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -486.193741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.193741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.938318 (E_RNA) where: Base-Base interactions energy: -361.284 where: short stacking energy: -123.992 Base-Backbone interact. energy: 0.097 local terms energy: -125.751229 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.486 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: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -606.578696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.578696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795890 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -165.486 Base-Backbone interact. energy: -0.009 local terms energy: -169.289214 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -50.715 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: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -607.625098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.768723 (E_RNA) where: Base-Base interactions energy: -442.541 where: short stacking energy: -169.421 Base-Backbone interact. energy: -0.001 local terms energy: -165.227478 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -35.260 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -596.598415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.598415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.110256 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.011 local terms energy: -159.741897 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -599.930043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.930043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218107 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.001 local terms energy: -156.742026 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -578.269648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.269648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861517 (E_RNA) where: Base-Base interactions energy: -427.822 where: short stacking energy: -166.756 Base-Backbone interact. energy: -0.001 local terms energy: -151.969923 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -568.724987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.724987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.115742 (E_RNA) where: Base-Base interactions energy: -421.951 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.010 local terms energy: -147.154743 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -569.135611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.478683 (E_RNA) where: Base-Base interactions energy: -422.468 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.001 local terms energy: -147.010065 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -551.934406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.934406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524247 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.003 local terms energy: -142.482695 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -514.162613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.162613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.145403 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -141.635 Base-Backbone interact. energy: 3.849 local terms energy: -137.635023 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -41.355 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: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -492.719348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.719348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.041915 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -135.490 Base-Backbone interact. energy: 4.381 local terms energy: -122.814749 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -605.857081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934984 (E_RNA) where: Base-Base interactions energy: -443.272 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.122 local terms energy: -162.540722 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -602.706916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.706916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.772987 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -168.667 Base-Backbone interact. energy: -0.001 local terms energy: -161.496040 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.905 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -594.064529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437593 (E_RNA) where: Base-Base interactions energy: -436.260 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.002 local terms energy: -158.175869 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -580.462888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.952483 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -160.532 Base-Backbone interact. energy: 0.423 local terms energy: -152.869890 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -578.696846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.696846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.083664 (E_RNA) where: Base-Base interactions energy: -426.432 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.913 local terms energy: -151.738409 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -49.918 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -579.159339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.159339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.499985 (E_RNA) where: Base-Base interactions energy: -425.659 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.002 local terms energy: -153.838571 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -571.105278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.105278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.659764 (E_RNA) where: Base-Base interactions energy: -421.419 where: short stacking energy: -153.933 Base-Backbone interact. energy: 0.317 local terms energy: -150.647645 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -522.980384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.402008 (E_RNA) where: Base-Base interactions energy: -379.951 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.187 local terms energy: -143.833944 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.422 (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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -554.492820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.492820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.680303 (E_RNA) where: Base-Base interactions energy: -411.585 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.093 local terms energy: -143.001841 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -501.137845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.137845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.996905 (E_RNA) where: Base-Base interactions energy: -369.180 where: short stacking energy: -129.501 Base-Backbone interact. energy: 2.568 local terms energy: -135.385608 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -38.723 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: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -613.235961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.388871 (E_RNA) where: Base-Base interactions energy: -447.785 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.001 local terms energy: -165.603167 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -52.771 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -603.752503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.752503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.303376 (E_RNA) where: Base-Base interactions energy: -446.959 where: short stacking energy: -169.181 Base-Backbone interact. energy: -0.002 local terms energy: -157.342878 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -605.976480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.103898 (E_RNA) where: Base-Base interactions energy: -447.001 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.000 local terms energy: -159.102384 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -583.792292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.979370 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.002 local terms energy: -155.798539 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -585.820873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.820873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035865 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.561 local terms energy: -154.936332 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.509 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: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -579.959197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.099835 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -169.062 Base-Backbone interact. energy: -0.488 local terms energy: -153.767139 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -49.468 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: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -572.333180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766372 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.072 local terms energy: -146.414868 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -536.618724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.618724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.753570 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -151.869 Base-Backbone interact. energy: 2.462 local terms energy: -137.451613 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -547.706254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.706254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.275889 (E_RNA) where: Base-Base interactions energy: -415.313 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.017 local terms energy: -132.946808 where: bonds (distance) C4'-P energy: -1.611 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -50.875 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: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -478.421272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.421272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.465581 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -125.495 Base-Backbone interact. energy: -0.339 local terms energy: -125.578741 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -612.171897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.171897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.255934 (E_RNA) where: Base-Base interactions energy: -452.277 where: short stacking energy: -174.737 Base-Backbone interact. energy: -0.002 local terms energy: -159.977515 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -50.735 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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -601.460051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.460051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609866 (E_RNA) where: Base-Base interactions energy: -447.555 where: short stacking energy: -173.596 Base-Backbone interact. energy: -0.003 local terms energy: -154.051880 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -49.390 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: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -591.657542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.657542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981425 (E_RNA) where: Base-Base interactions energy: -431.093 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.124 local terms energy: -160.763547 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -47.078 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: 223 Temperature: 1.050000 Total energy: -593.314420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501690 (E_RNA) where: Base-Base interactions energy: -439.720 where: short stacking energy: -168.691 Base-Backbone interact. energy: -0.001 local terms energy: -153.781059 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -587.480432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.480432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648012 (E_RNA) where: Base-Base interactions energy: -433.094 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.678 local terms energy: -153.876012 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -573.719018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.719018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.029474 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.050 local terms energy: -148.297021 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -570.729956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.729956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441369 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.588 local terms energy: -141.924492 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -48.017 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: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -559.819087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.819087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.320487 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.002 local terms energy: -150.064984 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -509.420449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.420449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.370864 (E_RNA) where: Base-Base interactions energy: -385.644 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.319 local terms energy: -124.407842 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -505.579773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.650116 (E_RNA) where: Base-Base interactions energy: -375.266 where: short stacking energy: -146.357 Base-Backbone interact. energy: 2.926 local terms energy: -134.309737 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -41.688 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: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -610.361715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.361715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.415872 (E_RNA) where: Base-Base interactions energy: -446.557 where: short stacking energy: -172.981 Base-Backbone interact. energy: -0.043 local terms energy: -163.950429 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -604.831896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.831896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.987089 (E_RNA) where: Base-Base interactions energy: -442.685 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.579 local terms energy: -161.723323 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -51.087 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: 5 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -599.780234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.780234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.911933 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.289 local terms energy: -161.060423 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -597.946355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.946355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.181386 (E_RNA) where: Base-Base interactions energy: -437.438 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.001 local terms energy: -160.742792 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -587.049031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383192 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.043 local terms energy: -151.407298 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -572.365112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.365112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942527 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.037 local terms energy: -147.903468 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -574.083373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.083373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289289 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.421 local terms energy: -144.827317 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -567.593107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.593107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.449897 (E_RNA) where: Base-Base interactions energy: -419.756 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.002 local terms energy: -148.692211 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -50.461 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: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -503.995839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.995839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.425295 (E_RNA) where: Base-Base interactions energy: -380.361 where: short stacking energy: -136.889 Base-Backbone interact. energy: -0.410 local terms energy: -123.654536 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -490.844297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.394359 (E_RNA) where: Base-Base interactions energy: -382.157 where: short stacking energy: -140.737 Base-Backbone interact. energy: 0.653 local terms energy: -110.315608 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -607.636956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.636956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.841101 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -170.102 Base-Backbone interact. energy: -0.157 local terms energy: -164.039453 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -50.786 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: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -606.937622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.937622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.182435 (E_RNA) where: Base-Base interactions energy: -443.609 where: short stacking energy: -171.850 Base-Backbone interact. energy: -0.401 local terms energy: -163.172025 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.664 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -598.927685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.927685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196924 (E_RNA) where: Base-Base interactions energy: -440.974 where: short stacking energy: -170.854 Base-Backbone interact. energy: -0.042 local terms energy: -158.181646 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.399 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -597.096753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.281993 (E_RNA) where: Base-Base interactions energy: -435.237 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.005 local terms energy: -162.039784 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -50.353 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -578.461194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.461194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.857174 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -148.449302 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -574.658561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.658561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.059025 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.045 local terms energy: -149.662949 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -567.525946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.897441 (E_RNA) where: Base-Base interactions energy: -424.625 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.001 local terms energy: -144.145675 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -567.485376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.485376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999573 (E_RNA) where: Base-Base interactions energy: -412.995 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.000 local terms energy: -155.004540 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -498.538749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.538749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.467321 (E_RNA) where: Base-Base interactions energy: -376.440 where: short stacking energy: -133.636 Base-Backbone interact. energy: 5.073 local terms energy: -128.100426 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -40.409 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: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -489.555105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.555105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.427011 (E_RNA) where: Base-Base interactions energy: -353.125 where: short stacking energy: -132.164 Base-Backbone interact. energy: -0.023 local terms energy: -138.278364 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.701362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.701362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.825709 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.000 local terms energy: -169.724138 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -601.916316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.916316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490996 (E_RNA) where: Base-Base interactions energy: -439.958 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.122 local terms energy: -162.410882 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -53.107 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: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -601.364986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.364986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.702222 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.002 local terms energy: -168.902655 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -52.031 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -594.840839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.840839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910370 (E_RNA) where: Base-Base interactions energy: -432.878 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.001 local terms energy: -162.031395 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -583.034558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.268065 (E_RNA) where: Base-Base interactions energy: -417.435 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.292 local terms energy: -165.540658 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -573.135080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.341581 (E_RNA) where: Base-Base interactions energy: -432.247 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.309 local terms energy: -140.820119 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -562.305997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.305997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571680 (E_RNA) where: Base-Base interactions energy: -417.569 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.030 local terms energy: -144.973327 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -574.115830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.342286 (E_RNA) where: Base-Base interactions energy: -423.138 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.221 local terms energy: -150.983562 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -50.454 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: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -491.507422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.507422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.341203 (E_RNA) where: Base-Base interactions energy: -365.626 where: short stacking energy: -137.781 Base-Backbone interact. energy: -0.206 local terms energy: -127.510066 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -475.801174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.801174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.987986 (E_RNA) where: Base-Base interactions energy: -347.766 where: short stacking energy: -126.450 Base-Backbone interact. energy: -0.941 local terms energy: -130.281839 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 3.187 (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: 227 Temperature: 0.900000 Total energy: -620.200617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.200617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.480660 (E_RNA) where: Base-Base interactions energy: -454.382 where: short stacking energy: -174.749 Base-Backbone interact. energy: -0.001 local terms energy: -166.097629 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.881 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: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -605.827288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.034396 (E_RNA) where: Base-Base interactions energy: -444.171 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.862370 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -51.756 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -606.598370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.598370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.696222 (E_RNA) where: Base-Base interactions energy: -446.830 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.014 local terms energy: -159.852320 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -587.836853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.836853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.291708 (E_RNA) where: Base-Base interactions energy: -438.866 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.004 local terms energy: -149.422288 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -584.298010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.298010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.602355 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.006 local terms energy: -151.394265 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -49.017 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: 227 Temperature: 1.150000 Total energy: -566.683741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.138266 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -155.007 Base-Backbone interact. energy: -0.123 local terms energy: -147.832488 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -47.601 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: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -571.270173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.270173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.734709 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.002 local terms energy: -150.863361 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -572.856856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.068058 (E_RNA) where: Base-Base interactions energy: -425.122 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.005 local terms energy: -147.941442 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -512.845691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.845691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.113818 (E_RNA) where: Base-Base interactions energy: -388.304 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.729 local terms energy: -124.080935 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -37.028 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: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -478.175725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.175725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.292623 (E_RNA) where: Base-Base interactions energy: -361.274 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.286 local terms energy: -119.908293 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -605.606757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.606757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.779930 (E_RNA) where: Base-Base interactions energy: -441.332 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.655 local terms energy: -165.699227 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -600.046549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.046549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.146476 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -174.058 Base-Backbone interact. energy: -0.042 local terms energy: -154.604247 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -605.866853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.866853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042095 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.001 local terms energy: -164.225567 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -52.240 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -593.730606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.730606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.742805 (E_RNA) where: Base-Base interactions energy: -431.913 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.466 local terms energy: -161.364195 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -50.651 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: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -584.788856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.788856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.976026 (E_RNA) where: Base-Base interactions energy: -435.099 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.123 local terms energy: -149.753742 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -47.734 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -568.445656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.445656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639096 (E_RNA) where: Base-Base interactions energy: -423.134 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.114 local terms energy: -145.391523 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -580.639404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903888 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.002 local terms energy: -156.054043 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -564.206194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.206194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653438 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.184 local terms energy: -158.606888 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.447 (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: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -518.105323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.105323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.579116 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.950 local terms energy: -130.182635 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -36.079 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: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -441.122084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.122084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.289239 (E_RNA) where: Base-Base interactions energy: -325.129 where: short stacking energy: -125.922 Base-Backbone interact. energy: -0.322 local terms energy: -124.838915 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 9.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -608.937834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132772 (E_RNA) where: Base-Base interactions energy: -447.379 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.589 local terms energy: -163.158936 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -612.678234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.678234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.782795 (E_RNA) where: Base-Base interactions energy: -446.570 where: short stacking energy: -170.655 Base-Backbone interact. energy: -0.003 local terms energy: -166.209664 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.941792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.941792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.286712 (E_RNA) where: Base-Base interactions energy: -429.809 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.009 local terms energy: -165.468205 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -586.601132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.601132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.809780 (E_RNA) where: Base-Base interactions energy: -424.980 where: short stacking energy: -166.754 Base-Backbone interact. energy: 0.040 local terms energy: -162.251002 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -590.644073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.644073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.021999 (E_RNA) where: Base-Base interactions energy: -432.036 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.027 local terms energy: -158.959493 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -583.967005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.967005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.068903 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.002 local terms energy: -156.664281 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -570.662423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.662423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.955908 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.297 local terms energy: -148.236474 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -563.193101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847517 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -158.063 Base-Backbone interact. energy: -0.379 local terms energy: -148.201779 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -510.180261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.180261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.804501 (E_RNA) where: Base-Base interactions energy: -383.280 where: short stacking energy: -139.888 Base-Backbone interact. energy: -0.154 local terms energy: -127.370688 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -36.272 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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -449.871280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.871280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.983256 (E_RNA) where: Base-Base interactions energy: -340.870 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.399 local terms energy: -114.183578 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -607.745006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.745006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.901135 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.157 local terms energy: -164.680102 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -48.372 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: 230 Temperature: 0.950000 Total energy: -598.702936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.013654 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.293 local terms energy: -157.537194 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -583.879767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.879767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093384 (E_RNA) where: Base-Base interactions energy: -431.994 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.040 local terms energy: -152.059033 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -49.544 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -582.447090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.447090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.863437 (E_RNA) where: Base-Base interactions energy: -432.746 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.213 local terms energy: -150.236796 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -598.279300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403464 (E_RNA) where: Base-Base interactions energy: -437.043 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.004 local terms energy: -161.357184 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -580.869727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.869727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.212406 (E_RNA) where: Base-Base interactions energy: -433.663 where: short stacking energy: -169.071 Base-Backbone interact. energy: 0.279 local terms energy: -147.827843 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -48.005 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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -574.406199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.406199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630541 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -164.079 Base-Backbone interact. energy: -0.109 local terms energy: -143.807211 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -564.251722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.625742 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.001 local terms energy: -157.454275 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -47.896 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: 230 Temperature: 1.300000 Total energy: -510.356866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.356866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.592524 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -139.149 Base-Backbone interact. energy: -0.393 local terms energy: -129.190795 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -521.504881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.504881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.126057 (E_RNA) where: Base-Base interactions energy: -380.580 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.043 local terms energy: -142.642931 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -619.592976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.592976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.631869 (E_RNA) where: Base-Base interactions energy: -448.498 where: short stacking energy: -172.111 Base-Backbone interact. energy: -0.000 local terms energy: -171.133791 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -596.451957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.709374 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.331 local terms energy: -160.620197 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -25.570 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -594.796769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.796769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.977572 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.002 local terms energy: -159.548513 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.052 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -595.760387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.760387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.874520 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.002 local terms energy: -156.188785 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -579.380394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.380394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781700 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.854 local terms energy: -146.491219 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -569.035337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.035337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.325983 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -160.680 Base-Backbone interact. energy: -0.111 local terms energy: -138.916985 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -574.024693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.024693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687936 (E_RNA) where: Base-Base interactions energy: -431.149 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.459 local terms energy: -143.079734 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -560.675593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.986452 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -157.410 Base-Backbone interact. energy: -0.005 local terms energy: -151.754149 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -49.102 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: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -517.218601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.218601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.093129 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.353 local terms energy: -128.844842 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -563.678592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.451267 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.002 local terms energy: -146.407759 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -613.096897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.096897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.334917 (E_RNA) where: Base-Base interactions energy: -446.207 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.008 local terms energy: -167.844604 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -602.150160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.150160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.694833 (E_RNA) where: Base-Base interactions energy: -436.320 where: short stacking energy: -169.543 Base-Backbone interact. energy: -0.000 local terms energy: -166.374084 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -599.575262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823982 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.280 local terms energy: -158.448453 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.249 (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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -593.006938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310960 (E_RNA) where: Base-Base interactions energy: -441.276 where: short stacking energy: -169.290 Base-Backbone interact. energy: -0.005 local terms energy: -152.029325 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.677 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: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -581.760827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.293723 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.023 local terms energy: -155.480843 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -581.827233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103683 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -157.445 Base-Backbone interact. energy: -0.001 local terms energy: -162.444892 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -49.382 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: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -567.488137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.488137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984008 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.242 local terms energy: -157.847691 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.394 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -568.830972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.830972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063737 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.004 local terms energy: -147.616430 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -571.340587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.770708 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.002 local terms energy: -148.208635 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -498.140410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.140410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.577078 (E_RNA) where: Base-Base interactions energy: -384.114 where: short stacking energy: -142.907 Base-Backbone interact. energy: -0.187 local terms energy: -116.578471 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -616.483206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.483206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.743615 (E_RNA) where: Base-Base interactions energy: -448.477 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.290 local terms energy: -167.976600 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -610.272287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.272287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414090 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.000 local terms energy: -170.616616 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -603.852027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.852027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.269754 (E_RNA) where: Base-Base interactions energy: -441.443 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.002 local terms energy: -162.824896 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -591.763768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.763768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841468 (E_RNA) where: Base-Base interactions energy: -425.986 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.132 local terms energy: -165.723765 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -584.578885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.578885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.808831 (E_RNA) where: Base-Base interactions energy: -428.934 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.003 local terms energy: -155.872151 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -582.199993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.199993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.348697 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.004 local terms energy: -158.968171 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -568.491818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.491818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.746072 (E_RNA) where: Base-Base interactions energy: -423.487 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.417 local terms energy: -144.842065 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -47.590 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: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -573.059632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.059632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.609697 (E_RNA) where: Base-Base interactions energy: -433.102 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.002 local terms energy: -140.505195 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -559.157478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.157478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.686648 (E_RNA) where: Base-Base interactions energy: -435.845 where: short stacking energy: -166.481 Base-Backbone interact. energy: -0.126 local terms energy: -123.715457 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -46.291 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -500.403518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.939148 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -138.283 Base-Backbone interact. energy: 0.854 local terms energy: -120.957567 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.536 (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: 234 Temperature: 0.900000 Total energy: -616.702614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.702614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.917443 (E_RNA) where: Base-Base interactions energy: -456.122 where: short stacking energy: -176.100 Base-Backbone interact. energy: -0.002 local terms energy: -160.793776 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -52.407 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -607.931380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.139423 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.041 local terms energy: -165.552170 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.007 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -596.238966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.238966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.313015 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.004 local terms energy: -158.297576 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -49.718 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: 234 Temperature: 1.050000 Total energy: -588.353817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.353817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.485568 (E_RNA) where: Base-Base interactions energy: -426.738 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.630 local terms energy: -161.547347 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -578.980096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.980096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485891 (E_RNA) where: Base-Base interactions energy: -430.752 where: short stacking energy: -165.093 Base-Backbone interact. energy: -0.491 local terms energy: -148.243602 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -582.423617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.423617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438332 (E_RNA) where: Base-Base interactions energy: -433.870 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.002 local terms energy: -149.421908 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -564.775539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.775539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.081888 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.334 local terms energy: -138.868570 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -574.101614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341046 (E_RNA) where: Base-Base interactions energy: -432.305 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.362 local terms energy: -141.674139 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -544.483954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.483954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083221 (E_RNA) where: Base-Base interactions energy: -408.559 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.223 local terms energy: -136.301634 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -483.607165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.607165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.280760 (E_RNA) where: Base-Base interactions energy: -364.460 where: short stacking energy: -137.614 Base-Backbone interact. energy: 5.601 local terms energy: -127.969892 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -611.614664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.614664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.797680 (E_RNA) where: Base-Base interactions energy: -449.134 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.002 local terms energy: -162.662102 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -50.583 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -603.072317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.072317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203620 (E_RNA) where: Base-Base interactions energy: -434.347 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.001 local terms energy: -168.856152 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -34.562 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -51.127 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: 235 Temperature: 1.000000 Total energy: -615.616427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.616427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.823600 (E_RNA) where: Base-Base interactions energy: -448.187 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.002 local terms energy: -167.635451 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.928 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: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -592.822992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.822992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.055610 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.005 local terms energy: -156.181068 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.855 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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -581.795279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.795279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.981083 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -168.181 Base-Backbone interact. energy: -0.002 local terms energy: -137.160616 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -589.505311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.505311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.812954 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.575 local terms energy: -154.202928 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -50.347 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: 235 Temperature: 1.200000 Total energy: -561.095293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.095293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440060 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.009 local terms energy: -140.891621 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -544.356939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598626 (E_RNA) where: Base-Base interactions energy: -414.371 where: short stacking energy: -155.624 Base-Backbone interact. energy: -0.131 local terms energy: -130.096782 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -565.255561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859949 (E_RNA) where: Base-Base interactions energy: -417.186 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.002 local terms energy: -148.671617 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -51.890 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: -490.033556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.033556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.819019 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -138.691 Base-Backbone interact. energy: 6.364 local terms energy: -129.703756 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -610.810011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.810011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.189822 (E_RNA) where: Base-Base interactions energy: -449.171 where: short stacking energy: -174.677 Base-Backbone interact. energy: -0.002 local terms energy: -162.016944 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -51.659 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -604.062079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.062079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380804 (E_RNA) where: Base-Base interactions energy: -437.865 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.175 local terms energy: -166.340403 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -593.266774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.266774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.405598 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -166.046 Base-Backbone interact. energy: -0.001 local terms energy: -157.041541 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -594.800451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.984410 (E_RNA) where: Base-Base interactions energy: -434.225 where: short stacking energy: -163.377 Base-Backbone interact. energy: -0.002 local terms energy: -161.280353 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -583.452683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.452683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.698520 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.011 local terms energy: -161.032263 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -49.467 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: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -588.842057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.842057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196954 (E_RNA) where: Base-Base interactions energy: -433.951 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.001 local terms energy: -155.244460 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -48.586 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: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -571.180873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381578 (E_RNA) where: Base-Base interactions energy: -426.333 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.005 local terms energy: -145.043522 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -561.216905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.216905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.550226 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.293 local terms energy: -143.723210 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -45.518 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: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -558.809331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.345582 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.588 local terms energy: -144.202766 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -492.290016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.290016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.800553 (E_RNA) where: Base-Base interactions energy: -382.962 where: short stacking energy: -138.911 Base-Backbone interact. energy: 0.968 local terms energy: -114.783036 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -607.366179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.366179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.495837 (E_RNA) where: Base-Base interactions energy: -438.679 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.008 local terms energy: -168.808938 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -605.644356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.644356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.930170 (E_RNA) where: Base-Base interactions energy: -444.103 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.122 local terms energy: -161.705513 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -49.118 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: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -602.612984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.612984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.770427 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -173.572 Base-Backbone interact. energy: -0.000 local terms energy: -157.416688 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -587.997732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304060 (E_RNA) where: Base-Base interactions energy: -439.137 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.050 local terms energy: -149.116557 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -51.119 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: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -580.275759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.420152 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.289 local terms energy: -146.896890 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -586.955192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.955192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.206513 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -162.133 Base-Backbone interact. energy: 0.258 local terms energy: -161.838115 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -52.337 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: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -553.239421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787283 (E_RNA) where: Base-Base interactions energy: -413.685 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.026 local terms energy: -140.075996 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -47.537 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: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -579.148383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.866990 (E_RNA) where: Base-Base interactions energy: -427.841 where: short stacking energy: -164.691 Base-Backbone interact. energy: -0.163 local terms energy: -151.862629 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.880 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -546.785016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.785016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.586541 (E_RNA) where: Base-Base interactions energy: -409.062 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.007 local terms energy: -138.517760 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -505.935188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.935188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.652785 (E_RNA) where: Base-Base interactions energy: -379.936 where: short stacking energy: -135.821 Base-Backbone interact. energy: -0.177 local terms energy: -126.539537 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -606.784036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.947872 (E_RNA) where: Base-Base interactions energy: -445.156 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.043 local terms energy: -161.748859 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -51.128 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: 238 Temperature: 0.950000 Total energy: -593.075629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.075629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.278700 (E_RNA) where: Base-Base interactions energy: -440.478 where: short stacking energy: -169.281 Base-Backbone interact. energy: -0.122 local terms energy: -152.678693 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.993 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: 1 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -599.519141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.669654 (E_RNA) where: Base-Base interactions energy: -437.246 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.001 local terms energy: -162.422263 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -34.468 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -49.016 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -592.042295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.042295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.284976 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -166.588 Base-Backbone interact. energy: -0.000 local terms energy: -156.070712 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -585.296914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.296914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723770 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.010 local terms energy: -157.875078 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -24.508 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -589.888895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.888895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.287273 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.002 local terms energy: -161.573435 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -571.891604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.891604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.614601 (E_RNA) where: Base-Base interactions energy: -427.668 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.074 local terms energy: -144.872521 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -47.054 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -539.002338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.002338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.049324 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -153.601 Base-Backbone interact. energy: -0.000 local terms energy: -141.556147 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -513.766107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.766107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.252240 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -141.707 Base-Backbone interact. energy: 2.122 local terms energy: -132.811089 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -548.826672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.826672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.020928 (E_RNA) where: Base-Base interactions energy: -419.682 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.244 local terms energy: -129.095193 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.008 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: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -607.537457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.537457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.634452 (E_RNA) where: Base-Base interactions energy: -448.548 where: short stacking energy: -172.515 Base-Backbone interact. energy: -0.001 local terms energy: -159.085230 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -597.399302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.562542 (E_RNA) where: Base-Base interactions energy: -440.985 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.004 local terms energy: -156.573967 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -595.538619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.538619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951415 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.281 local terms energy: -155.113697 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -50.683 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: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -594.472039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.472039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.798590 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.041 local terms energy: -154.067182 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -589.928147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.928147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.401310 (E_RNA) where: Base-Base interactions energy: -436.205 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.010 local terms energy: -155.251953 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -571.430717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.430717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.995060 (E_RNA) where: Base-Base interactions energy: -424.786 where: short stacking energy: -162.860 Base-Backbone interact. energy: -0.541 local terms energy: -146.668094 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -576.625318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.625318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.185831 (E_RNA) where: Base-Base interactions energy: -414.809 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.006 local terms energy: -162.370390 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -513.469558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.778989 (E_RNA) where: Base-Base interactions energy: -380.966 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.695 local terms energy: -136.484347 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -39.076 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -555.177512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.695599 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.068 local terms energy: -139.841551 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -565.034273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.623541 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -158.174 Base-Backbone interact. energy: -0.285 local terms energy: -154.142431 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -603.830988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.830988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062482 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.001 local terms energy: -161.539470 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -49.110 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: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -605.868266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.868266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.322186 (E_RNA) where: Base-Base interactions energy: -445.251 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.002 local terms energy: -161.069095 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -608.596299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.596299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.787301 (E_RNA) where: Base-Base interactions energy: -451.630 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.041 local terms energy: -157.116091 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -52.359 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -595.787961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.907296 (E_RNA) where: Base-Base interactions energy: -441.937 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.063 local terms energy: -153.907635 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -589.520467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.520467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955243 (E_RNA) where: Base-Base interactions energy: -426.812 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.003 local terms energy: -163.140246 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.146 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -579.224391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.485953 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.000 local terms energy: -165.375074 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -574.531539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.100302 (E_RNA) where: Base-Base interactions energy: -416.767 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.002 local terms energy: -158.331441 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -523.190673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.190673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.827727 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -147.997 Base-Backbone interact. energy: 0.522 local terms energy: -129.589962 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -43.089 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -563.042547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095634 (E_RNA) where: Base-Base interactions energy: -415.660 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.010 local terms energy: -149.649257 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -537.791105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.791105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.250455 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.015 local terms energy: -141.242530 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -616.837544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.837544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.015981 (E_RNA) where: Base-Base interactions energy: -448.804 where: short stacking energy: -172.810 Base-Backbone interact. energy: -0.000 local terms energy: -168.211870 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -599.122704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.122704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.359549 (E_RNA) where: Base-Base interactions energy: -439.950 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.003 local terms energy: -159.406293 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -49.354 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.045292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.045292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.381634 (E_RNA) where: Base-Base interactions energy: -432.773 where: short stacking energy: -163.715 Base-Backbone interact. energy: -0.469 local terms energy: -163.139771 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -50.969 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: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -586.605478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.605478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.625193 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.012 local terms energy: -149.837453 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -578.954076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.954076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.238525 (E_RNA) where: Base-Base interactions energy: -440.564 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.001 local terms energy: -138.836378 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -577.459557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.162045 (E_RNA) where: Base-Base interactions energy: -419.418 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.243 local terms energy: -158.500897 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -580.854864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.989113 (E_RNA) where: Base-Base interactions energy: -423.471 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.281 local terms energy: -157.237828 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.643 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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -543.662967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.044668 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -149.518 Base-Backbone interact. energy: 0.001 local terms energy: -137.465893 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -46.818 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -521.946040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.946040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.444707 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -140.885 Base-Backbone interact. energy: 0.094 local terms energy: -130.732555 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -549.434244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.434244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.679645 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.012 local terms energy: -143.324709 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -612.480195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.480195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.672478 (E_RNA) where: Base-Base interactions energy: -446.097 where: short stacking energy: -170.166 Base-Backbone interact. energy: -0.454 local terms energy: -166.121270 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -599.711906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.711906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.905986 (E_RNA) where: Base-Base interactions energy: -440.187 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.002 local terms energy: -159.716682 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -36.559 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -597.925101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.925101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.193314 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.542896 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -49.231 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -590.923514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.923514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.456611 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.123 local terms energy: -155.020801 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -584.043927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.196789 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.002 local terms energy: -153.570253 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -589.553555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.837859 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.283 local terms energy: -154.524334 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -570.580524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.580524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.913418 (E_RNA) where: Base-Base interactions energy: -418.416 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.293 local terms energy: -152.204342 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -558.286031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.286031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476814 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -151.474 Base-Backbone interact. energy: 0.237 local terms energy: -151.857400 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.320 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: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -572.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889481 (E_RNA) where: Base-Base interactions energy: -413.775 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.104 local terms energy: -160.010414 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -34.200 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -48.962 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: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -525.646945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.646945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.890464 (E_RNA) where: Base-Base interactions energy: -405.686 where: short stacking energy: -150.398 Base-Backbone interact. energy: 0.148 local terms energy: -120.352383 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -611.214454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.214454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.469427 (E_RNA) where: Base-Base interactions energy: -450.027 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.002 local terms energy: -161.440009 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -50.944 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: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -611.932638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.932638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.996052 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.000 local terms energy: -168.881632 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -36.361 flat angles P-C4'-P energy: -29.326 tors. eta vs tors. theta energy: -50.581 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -591.690773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.690773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.738958 (E_RNA) where: Base-Base interactions energy: -443.646 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.003 local terms energy: -148.090407 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -47.837 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: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -598.270710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.270710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.094104 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -166.467 Base-Backbone interact. energy: 0.531 local terms energy: -166.796959 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -580.516780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.516780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.948299 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.124 local terms energy: -149.731210 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -582.162663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.162663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.385524 (E_RNA) where: Base-Base interactions energy: -433.567 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.002 local terms energy: -149.537416 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -565.694366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748299 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.008 local terms energy: -147.326703 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -568.738235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.738235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.936584 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -156.989 Base-Backbone interact. energy: -0.001 local terms energy: -144.919771 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -559.005007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.005007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.565159 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.006 local terms energy: -143.553039 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -514.381210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.381210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.850294 (E_RNA) where: Base-Base interactions energy: -387.524 where: short stacking energy: -151.443 Base-Backbone interact. energy: 0.139 local terms energy: -128.534522 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -605.565962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.565962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944624 (E_RNA) where: Base-Base interactions energy: -443.159 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.124 local terms energy: -162.661453 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -602.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.660289 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -172.053 Base-Backbone interact. energy: -0.043 local terms energy: -158.204762 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -50.133 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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -595.194275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.194275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.424453 (E_RNA) where: Base-Base interactions energy: -437.553 where: short stacking energy: -169.016 Base-Backbone interact. energy: 0.126 local terms energy: -159.128043 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -584.736236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.736236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.956923 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.330 local terms energy: -156.044866 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -580.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.171472 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -172.586 Base-Backbone interact. energy: -0.002 local terms energy: -141.333735 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -575.853504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.853504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.053212 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.006 local terms energy: -151.207418 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -572.395400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.395400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.716168 (E_RNA) where: Base-Base interactions energy: -423.923 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.001 local terms energy: -148.792116 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -566.941479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.941479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.558853 (E_RNA) where: Base-Base interactions energy: -423.861 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.002 local terms energy: -144.607261 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -508.066793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.066793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.381368 (E_RNA) where: Base-Base interactions energy: -388.853 where: short stacking energy: -146.234 Base-Backbone interact. energy: -0.015 local terms energy: -119.513687 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -536.744586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.744586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577195 (E_RNA) where: Base-Base interactions energy: -400.710 where: short stacking energy: -155.736 Base-Backbone interact. energy: -0.012 local terms energy: -136.855006 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -617.473322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.473322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.612586 (E_RNA) where: Base-Base interactions energy: -443.289 where: short stacking energy: -168.935 Base-Backbone interact. energy: -0.005 local terms energy: -174.318675 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -48.766 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: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -601.006734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.006734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.213077 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.051 local terms energy: -166.156073 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -51.413 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -602.083778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.083778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.334115 (E_RNA) where: Base-Base interactions energy: -437.701 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.003 local terms energy: -164.629855 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -585.340644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.340644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.950803 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.001 local terms energy: -166.214769 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -588.501913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.501913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954659 (E_RNA) where: Base-Base interactions energy: -438.493 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -151.735756 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -587.090027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.090027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350755 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -167.372 Base-Backbone interact. energy: -0.002 local terms energy: -151.165951 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.643 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: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -574.998196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.407492 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.008 local terms energy: -148.551078 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.024 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -510.915714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.915714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.270549 (E_RNA) where: Base-Base interactions energy: -386.452 where: short stacking energy: -146.181 Base-Backbone interact. energy: 1.065 local terms energy: -127.706413 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -559.250201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.250201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.881479 (E_RNA) where: Base-Base interactions energy: -415.875 where: short stacking energy: -153.301 Base-Backbone interact. energy: -0.127 local terms energy: -144.433090 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -552.950472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259454 (E_RNA) where: Base-Base interactions energy: -418.529 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.001 local terms energy: -134.729523 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -604.768866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.768866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.187809 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -171.633 Base-Backbone interact. energy: -0.419 local terms energy: -165.815857 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -603.959879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.959879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.300679 (E_RNA) where: Base-Base interactions energy: -441.503 where: short stacking energy: -172.131 Base-Backbone interact. energy: -0.083 local terms energy: -162.714784 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.238 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -592.465468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.465468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824096 (E_RNA) where: Base-Base interactions energy: -433.712 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -159.110957 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -591.181394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.181394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.495542 (E_RNA) where: Base-Base interactions energy: -431.040 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.001 local terms energy: -160.454684 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -48.955 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: 246 Temperature: 1.100000 Total energy: -581.652523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.652523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.838316 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.128 local terms energy: -147.043115 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -575.734489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.734489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.928286 (E_RNA) where: Base-Base interactions energy: -432.979 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.003 local terms energy: -142.946942 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -569.590387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.590387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964393 (E_RNA) where: Base-Base interactions energy: -414.608 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.001 local terms energy: -155.355209 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -47.939 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: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -509.334551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.334551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986260 (E_RNA) where: Base-Base interactions energy: -377.298 where: short stacking energy: -144.178 Base-Backbone interact. energy: 0.129 local terms energy: -132.817524 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -562.719229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043771 (E_RNA) where: Base-Base interactions energy: -415.163 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.239 local terms energy: -147.730472 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -546.308888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.978706 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.005 local terms energy: -143.615503 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -609.324701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.324701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.418612 (E_RNA) where: Base-Base interactions energy: -445.282 where: short stacking energy: -170.415 Base-Backbone interact. energy: -0.001 local terms energy: -167.843398 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -611.383127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.383127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.821716 (E_RNA) where: Base-Base interactions energy: -442.631 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.003 local terms energy: -169.187945 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -49.628 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -601.212469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.212469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.438207 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -170.732 Base-Backbone interact. energy: -0.026 local terms energy: -157.879837 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -601.457590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.457590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700235 (E_RNA) where: Base-Base interactions energy: -436.986 where: short stacking energy: -164.972 Base-Backbone interact. energy: -0.001 local terms energy: -164.713959 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -50.367 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -586.176499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.176499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.415462 (E_RNA) where: Base-Base interactions energy: -438.349 where: short stacking energy: -166.076 Base-Backbone interact. energy: -0.000 local terms energy: -148.065844 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -576.204035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.204035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778062 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.195 local terms energy: -154.340166 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -48.266 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: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -568.099602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.099602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.551949 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -165.965 Base-Backbone interact. energy: -0.570 local terms energy: -148.960208 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -576.872404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.872404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.197648 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -166.511 Base-Backbone interact. energy: -0.003 local terms energy: -142.686355 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -534.279922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.279922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525173 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -153.094 Base-Backbone interact. energy: 1.578 local terms energy: -135.066858 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -10.192 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -534.834309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.834309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530797 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.003 local terms energy: -125.480429 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -609.772522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.772522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.968288 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -170.669 Base-Backbone interact. energy: -0.002 local terms energy: -168.251529 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -51.102 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: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -611.154282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.323007 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.001 local terms energy: -169.195594 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -51.433 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: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -600.399717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.543230 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.635 local terms energy: -159.503528 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -50.267 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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -600.857352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.857352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.003251 (E_RNA) where: Base-Base interactions energy: -441.867 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.003 local terms energy: -159.356911 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.146 (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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -585.050007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.050007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.957256 (E_RNA) where: Base-Base interactions energy: -431.072 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.240 local terms energy: -154.645448 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -48.335 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: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -579.525171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.525171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623760 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -161.352 Base-Backbone interact. energy: -0.403 local terms energy: -150.645435 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -568.977151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.977151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131584 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.000 local terms energy: -150.564232 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -555.215643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.215643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.675092 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.013 local terms energy: -140.664889 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -565.141286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.777115 (E_RNA) where: Base-Base interactions energy: -407.088 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.006 local terms energy: -159.109089 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -533.874900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.319884 (E_RNA) where: Base-Base interactions energy: -403.017 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.161 local terms energy: -131.141233 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -601.001572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.001572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085264 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.062 local terms energy: -159.979447 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -50.397 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -609.498313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.498313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.707353 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.000 local terms energy: -170.531097 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -50.475 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: 7 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -599.207371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.207371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.381046 (E_RNA) where: Base-Base interactions energy: -434.553 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.280 local terms energy: -164.548349 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -599.943914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.943914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540905 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.211 local terms energy: -162.583288 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -53.645 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -588.538522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.021703 (E_RNA) where: Base-Base interactions energy: -428.912 where: short stacking energy: -160.779 Base-Backbone interact. energy: -0.002 local terms energy: -160.107236 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -591.518834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.728730 (E_RNA) where: Base-Base interactions energy: -436.440 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.002 local terms energy: -155.286625 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -557.887045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.887045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.377095 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.002 local terms energy: -144.484078 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -562.891659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.891659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.441734 (E_RNA) where: Base-Base interactions energy: -409.663 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.002 local terms energy: -153.776776 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -551.338653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.338653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845480 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.245 local terms energy: -138.314679 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -528.643707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.229786 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.005 local terms energy: -130.338638 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -610.819997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.819997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.168537 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.002 local terms energy: -170.735125 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -52.747 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -603.233386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.626656 (E_RNA) where: Base-Base interactions energy: -436.754 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.004 local terms energy: -167.645572 where: bonds (distance) C4'-P energy: -32.719 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -594.353456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.353456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434978 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.000 local terms energy: -160.264012 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.543050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.676713 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.042 local terms energy: -159.497213 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -582.780689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342482 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.007 local terms energy: -151.563377 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -581.095464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.095464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.428938 (E_RNA) where: Base-Base interactions energy: -425.662 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.000 local terms energy: -155.766498 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.474 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: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -572.896053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.896053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.463420 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.491 local terms energy: -147.412641 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -583.553453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.553453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.772337 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.156 local terms energy: -159.873202 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -555.402391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.784041 (E_RNA) where: Base-Base interactions energy: -410.359 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.001 local terms energy: -145.423665 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -526.897781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.897781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.461274 (E_RNA) where: Base-Base interactions energy: -393.689 where: short stacking energy: -139.472 Base-Backbone interact. energy: 0.253 local terms energy: -134.025333 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -43.597 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -613.051034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.051034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.400477 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.283 local terms energy: -166.272965 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -605.373778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.373778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646473 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -166.586 Base-Backbone interact. energy: -0.160 local terms energy: -165.106171 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -585.522058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.522058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557554 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.026 local terms energy: -155.407222 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -592.908978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.908978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049811 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.012 local terms energy: -155.890231 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -50.449 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -584.926626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.926626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025731 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.011 local terms energy: -155.006849 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -568.087475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.087475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640388 (E_RNA) where: Base-Base interactions energy: -423.271 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.011 local terms energy: -145.358090 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -47.419 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -578.126898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.126898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.716673 (E_RNA) where: Base-Base interactions energy: -422.534 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.002 local terms energy: -156.180725 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -565.869040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.869040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.360973 (E_RNA) where: Base-Base interactions energy: -421.187 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.554 local terms energy: -144.620046 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -552.923908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.923908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690282 (E_RNA) where: Base-Base interactions energy: -403.642 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.001 local terms energy: -150.047352 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -528.380140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.380140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205228 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.114 local terms energy: -137.518580 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -47.017 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -618.567121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.567121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.758249 (E_RNA) where: Base-Base interactions energy: -451.900 where: short stacking energy: -169.649 Base-Backbone interact. energy: 0.119 local terms energy: -167.663959 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -27.405 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: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.578291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.578291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706740 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -172.657 Base-Backbone interact. energy: -0.001 local terms energy: -158.011587 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -50.420 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: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -599.305632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.305632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.547446 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.001 local terms energy: -153.960577 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -595.960691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.960691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.081416 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -166.500 Base-Backbone interact. energy: -0.004 local terms energy: -156.523941 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -49.348 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: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -588.966628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.966628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.120926 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.000 local terms energy: -158.686765 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.075 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -566.026677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.227657 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.001 local terms energy: -141.231623 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -577.744443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.744443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.018630 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.006 local terms energy: -144.646093 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -565.012008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300995 (E_RNA) where: Base-Base interactions energy: -417.936 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.125 local terms energy: -147.240077 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -48.285 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: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -549.429050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486559 (E_RNA) where: Base-Base interactions energy: -408.044 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.135 local terms energy: -141.308158 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -559.302522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.302522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.009078 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -160.990 Base-Backbone interact. energy: -0.001 local terms energy: -139.385750 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -612.823431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.823431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.008821 (E_RNA) where: Base-Base interactions energy: -448.239 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.003 local terms energy: -165.473692 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -602.268937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.006486 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -170.594 Base-Backbone interact. energy: -0.123 local terms energy: -168.092939 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -52.678 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -593.246387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.246387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.446472 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -164.284 Base-Backbone interact. energy: -0.575 local terms energy: -161.431471 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.598 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -595.424269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.424269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519805 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.004 local terms energy: -151.741037 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -581.860114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.708745 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.296 local terms energy: -155.060835 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -577.206399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.206399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.542386 (E_RNA) where: Base-Base interactions energy: -430.262 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.006 local terms energy: -147.274337 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -47.533 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: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -563.350970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568248 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.000 local terms energy: -158.337437 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -566.709731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.377171 (E_RNA) where: Base-Base interactions energy: -410.427 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.006 local terms energy: -157.142265 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.667 (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: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -556.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311883 (E_RNA) where: Base-Base interactions energy: -413.723 where: short stacking energy: -158.193 Base-Backbone interact. energy: 0.886 local terms energy: -144.474343 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -47.972 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: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -555.880725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.880725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.088949 (E_RNA) where: Base-Base interactions energy: -407.260 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.042 local terms energy: -148.787223 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -610.242153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.242153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566443 (E_RNA) where: Base-Base interactions energy: -445.449 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.003 local terms energy: -165.246005 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -610.398107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.398107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.577158 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.041 local terms energy: -167.456906 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -596.170706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.170706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520519 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.001 local terms energy: -166.506906 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -590.303812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.303812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.723817 (E_RNA) where: Base-Base interactions energy: -435.345 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.005 local terms energy: -155.373987 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -49.840 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: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -584.466552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.466552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.775870 (E_RNA) where: Base-Base interactions energy: -432.851 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.065 local terms energy: -151.890515 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -586.882295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.882295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.039577 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -168.122 Base-Backbone interact. energy: -0.001 local terms energy: -153.454472 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -574.401313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920260 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -156.924 Base-Backbone interact. energy: -0.015 local terms energy: -158.358861 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -568.735899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.077337 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.002 local terms energy: -142.692898 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -564.481518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.481518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844319 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -160.962 Base-Backbone interact. energy: -0.000 local terms energy: -142.611028 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -555.320999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.320999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.955114 (E_RNA) where: Base-Base interactions energy: -420.214 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.043 local terms energy: -137.223906 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -611.468769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.468769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655663 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.001 local terms energy: -169.152961 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -602.609549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.609549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950520 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -168.168 Base-Backbone interact. energy: -0.056 local terms energy: -167.072381 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.955940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.955940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.105074 (E_RNA) where: Base-Base interactions energy: -444.692 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.242 local terms energy: -150.171126 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.003 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: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -603.428768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.428768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486866 (E_RNA) where: Base-Base interactions energy: -444.894 where: short stacking energy: -169.948 Base-Backbone interact. energy: -0.001 local terms energy: -158.592317 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -49.286 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: 255 Temperature: 1.100000 Total energy: -580.866790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.029187 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.021 local terms energy: -147.837520 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -49.675 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: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -581.162943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.162943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.255419 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -157.606 Base-Backbone interact. energy: 1.113 local terms energy: -163.138489 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -578.669052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.669052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.637380 (E_RNA) where: Base-Base interactions energy: -430.527 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.002 local terms energy: -149.108573 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -48.029 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -575.698892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.043081 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.002 local terms energy: -156.068821 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.043 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: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -553.024802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.024802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.354775 (E_RNA) where: Base-Base interactions energy: -413.453 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.077 local terms energy: -139.825597 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -537.882758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.882758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.803288 (E_RNA) where: Base-Base interactions energy: -410.906 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.252 local terms energy: -128.205518 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -611.618827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.618827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.786359 (E_RNA) where: Base-Base interactions energy: -449.041 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.000 local terms energy: -162.868842 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -598.385442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.385442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.661435 (E_RNA) where: Base-Base interactions energy: -439.801 where: short stacking energy: -167.070 Base-Backbone interact. energy: 0.802 local terms energy: -160.314191 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -52.039 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -596.095616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.095616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412469 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.002 local terms energy: -157.250711 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -592.380340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.380340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.590319 (E_RNA) where: Base-Base interactions energy: -440.557 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.001 local terms energy: -152.032741 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -47.975 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: 256 Temperature: 1.100000 Total energy: -597.130635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.391679 (E_RNA) where: Base-Base interactions energy: -430.829 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.003 local terms energy: -166.664731 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 0.261 (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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -577.289419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.289419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683865 (E_RNA) where: Base-Base interactions energy: -433.933 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.025 local terms energy: -143.726160 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -50.170 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: 256 Temperature: 1.200000 Total energy: -582.210848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393360 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.002 local terms energy: -147.396467 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -556.515415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.831566 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -158.272 Base-Backbone interact. energy: 0.597 local terms energy: -139.296784 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -549.128256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.128256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470775 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.184 local terms energy: -139.233646 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -547.261149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.261149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751925 (E_RNA) where: Base-Base interactions energy: -407.741 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.003 local terms energy: -140.007958 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.404574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417343 (E_RNA) where: Base-Base interactions energy: -445.660 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.002 local terms energy: -164.260903 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -602.922617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.174681 (E_RNA) where: Base-Base interactions energy: -443.647 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.526561 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -49.396 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: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -599.280100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.280100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.412350 (E_RNA) where: Base-Base interactions energy: -436.250 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.002 local terms energy: -163.194856 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -596.041611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.041611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.135162 (E_RNA) where: Base-Base interactions energy: -425.805 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.577 local terms energy: -169.752880 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -589.748770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.748770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.083145 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.002 local terms energy: -158.984246 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.761 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: 257 Temperature: 1.150000 Total energy: -586.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117728 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.002 local terms energy: -154.831120 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -47.837 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: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -583.367860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.367860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763113 (E_RNA) where: Base-Base interactions energy: -431.684 where: short stacking energy: -166.694 Base-Backbone interact. energy: -0.160 local terms energy: -151.919647 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -561.859130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.859130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490708 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -158.145 Base-Backbone interact. energy: -0.083 local terms energy: -150.895740 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -551.942977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.942977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.143100 (E_RNA) where: Base-Base interactions energy: -414.832 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.002 local terms energy: -137.309276 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -46.710 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: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -567.923881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.230221 (E_RNA) where: Base-Base interactions energy: -418.965 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.008 local terms energy: -149.256833 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.512670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.512670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.799234 (E_RNA) where: Base-Base interactions energy: -446.423 where: short stacking energy: -170.132 Base-Backbone interact. energy: 0.392 local terms energy: -166.768210 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -607.353499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.446763 (E_RNA) where: Base-Base interactions energy: -444.848 where: short stacking energy: -173.172 Base-Backbone interact. energy: -0.087 local terms energy: -162.512174 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.084 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -598.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.137163 (E_RNA) where: Base-Base interactions energy: -442.563 where: short stacking energy: -170.254 Base-Backbone interact. energy: -0.003 local terms energy: -156.571241 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.845 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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -591.123980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.123980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.325097 (E_RNA) where: Base-Base interactions energy: -438.495 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.041 local terms energy: -152.788849 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -49.188 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -589.908553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.908553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331229 (E_RNA) where: Base-Base interactions energy: -427.282 where: short stacking energy: -166.830 Base-Backbone interact. energy: -0.003 local terms energy: -163.046197 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -578.090070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.090070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.403565 (E_RNA) where: Base-Base interactions energy: -424.494 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.002 local terms energy: -155.111564 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -557.008269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.008269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.493751 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -151.095 Base-Backbone interact. energy: -0.033 local terms energy: -158.056034 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -570.303213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.711959 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.001 local terms energy: -145.613125 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -555.154759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.154759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.661223 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.001 local terms energy: -140.011024 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -48.362 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -553.446938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.446938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.532519 (E_RNA) where: Base-Base interactions energy: -419.534 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.004 local terms energy: -134.510550 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -612.877403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.877403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.255720 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.002 local terms energy: -174.034075 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -34.665 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -607.139306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.139306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386852 (E_RNA) where: Base-Base interactions energy: -449.103 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.001 local terms energy: -158.282106 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -49.529 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: 5 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -605.841682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.841682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.974770 (E_RNA) where: Base-Base interactions energy: -447.154 where: short stacking energy: -175.791 Base-Backbone interact. energy: -0.002 local terms energy: -158.819007 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -51.150 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: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -591.996216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.996216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402427 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -166.595 Base-Backbone interact. energy: -0.001 local terms energy: -158.077718 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.888 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -579.759097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.226325 (E_RNA) where: Base-Base interactions energy: -436.557 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.001 local terms energy: -143.668848 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -583.784681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.042308 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.001 local terms energy: -154.967933 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -49.663 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -560.396302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.396302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.658167 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.005 local terms energy: -148.697417 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -48.708 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: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -564.711971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.711971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.028980 (E_RNA) where: Base-Base interactions energy: -424.777 where: short stacking energy: -160.371 Base-Backbone interact. energy: -0.002 local terms energy: -140.249473 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -541.991127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.991127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.587509 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.015 local terms energy: -133.622227 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -557.287131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.657560 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.124 local terms energy: -149.582000 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -613.931578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.931578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.986348 (E_RNA) where: Base-Base interactions energy: -449.392 where: short stacking energy: -166.671 Base-Backbone interact. energy: -0.289 local terms energy: -164.580429 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -608.077239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.077239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.300690 (E_RNA) where: Base-Base interactions energy: -445.459 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.002 local terms energy: -162.839479 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.272 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -598.840333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.840333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933273 (E_RNA) where: Base-Base interactions energy: -447.935 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.122 local terms energy: -152.177136 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -596.396771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.396771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.759854 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.575 local terms energy: -165.165563 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -581.368935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.368935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.664742 (E_RNA) where: Base-Base interactions energy: -420.623 where: short stacking energy: -164.358 Base-Backbone interact. energy: -0.001 local terms energy: -161.040987 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -50.495 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -579.107816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.107816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.513969 (E_RNA) where: Base-Base interactions energy: -431.360 where: short stacking energy: -163.640 Base-Backbone interact. energy: -0.281 local terms energy: -147.872709 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -48.393 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -576.062323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.062323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.663671 (E_RNA) where: Base-Base interactions energy: -428.903 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.005 local terms energy: -147.756295 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -560.489028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.489028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746534 (E_RNA) where: Base-Base interactions energy: -411.096 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.239 local terms energy: -149.411369 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -562.902006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.902006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482941 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -156.054 Base-Backbone interact. energy: 0.619 local terms energy: -148.800207 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -48.852 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: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -534.772145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.772145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226796 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -151.851 Base-Backbone interact. energy: -0.001 local terms energy: -130.331107 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -9.210 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -608.140279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.140279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.463213 (E_RNA) where: Base-Base interactions energy: -446.443 where: short stacking energy: -173.018 Base-Backbone interact. energy: 0.157 local terms energy: -162.177093 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.239 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: 261 Temperature: 0.950000 Total energy: -602.768853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.768853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292265 (E_RNA) where: Base-Base interactions energy: -441.964 where: short stacking energy: -171.142 Base-Backbone interact. energy: -0.001 local terms energy: -161.327939 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -587.674707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.113049 (E_RNA) where: Base-Base interactions energy: -433.830 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.001 local terms energy: -155.114611 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -589.885795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.215460 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.075 local terms energy: -157.137615 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -586.627789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.627789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881678 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.001 local terms energy: -157.023957 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -589.480581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.073628 (E_RNA) where: Base-Base interactions energy: -431.609 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.044 local terms energy: -158.420539 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -49.474 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -574.436725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.436725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.700750 (E_RNA) where: Base-Base interactions energy: -421.786 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.000 local terms energy: -152.915050 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -51.853 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -559.345065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.066651 (E_RNA) where: Base-Base interactions energy: -415.003 where: short stacking energy: -156.583 Base-Backbone interact. energy: -0.001 local terms energy: -145.062769 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -551.026189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.761057 (E_RNA) where: Base-Base interactions energy: -409.265 where: short stacking energy: -157.121 Base-Backbone interact. energy: -0.076 local terms energy: -142.419456 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -561.877908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.877908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397933 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.239 local terms energy: -142.194237 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -47.623 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -613.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.248523 (E_RNA) where: Base-Base interactions energy: -442.986 where: short stacking energy: -171.317 Base-Backbone interact. energy: -0.697 local terms energy: -169.565741 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -604.869111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936829 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -162.927 Base-Backbone interact. energy: -0.212 local terms energy: -167.937098 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -595.238400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.238400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.326109 (E_RNA) where: Base-Base interactions energy: -439.439 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.005 local terms energy: -155.985023 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -597.495281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.495281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.695785 (E_RNA) where: Base-Base interactions energy: -446.875 where: short stacking energy: -171.478 Base-Backbone interact. energy: -0.212 local terms energy: -150.803647 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -589.322952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.533188 (E_RNA) where: Base-Base interactions energy: -427.529 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.004 local terms energy: -162.000266 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.260 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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -570.690806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024857 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.004 local terms energy: -158.814981 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -558.650004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.926414 (E_RNA) where: Base-Base interactions energy: -410.911 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.009 local terms energy: -148.005653 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -559.162736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.162736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.825139 (E_RNA) where: Base-Base interactions energy: -419.414 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.000 local terms energy: -140.410450 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -562.789182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.789182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259725 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -159.632 Base-Backbone interact. energy: -0.332 local terms energy: -145.922591 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -47.720 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -551.392051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.884995 (E_RNA) where: Base-Base interactions energy: -412.937 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.038 local terms energy: -138.909364 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -608.229714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.229714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.388747 (E_RNA) where: Base-Base interactions energy: -441.192 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.589 local terms energy: -166.607763 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -600.990954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.248579 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.007 local terms energy: -164.946396 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -589.648590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.648590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.975212 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -171.533 Base-Backbone interact. energy: -0.004 local terms energy: -152.156653 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -586.685343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.685343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.115422 (E_RNA) where: Base-Base interactions energy: -441.118 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.002 local terms energy: -146.906691 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -586.361576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.361576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434120 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.001 local terms energy: -151.739364 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -565.827767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409987 (E_RNA) where: Base-Base interactions energy: -421.021 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.001 local terms energy: -145.387599 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -576.146499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.146499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.366563 (E_RNA) where: Base-Base interactions energy: -432.248 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.001 local terms energy: -144.118040 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -553.040907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.040907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299458 (E_RNA) where: Base-Base interactions energy: -412.405 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.010 local terms energy: -140.884443 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -554.195127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.195127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.909159 (E_RNA) where: Base-Base interactions energy: -400.155 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.003 local terms energy: -154.750870 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.243 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: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -557.283346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.283346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.564226 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -156.396 Base-Backbone interact. energy: 1.452 local terms energy: -157.723383 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -32.314 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -609.223050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.342069 (E_RNA) where: Base-Base interactions energy: -445.181 where: short stacking energy: -168.709 Base-Backbone interact. energy: 0.696 local terms energy: -164.856273 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.423 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -607.450988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.450988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.505077 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.431 local terms energy: -166.482664 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -597.677723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.677723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.836839 (E_RNA) where: Base-Base interactions energy: -435.151 where: short stacking energy: -167.325 Base-Backbone interact. energy: -0.016 local terms energy: -162.669620 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -53.150 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -587.819374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.819374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984896 (E_RNA) where: Base-Base interactions energy: -431.866 where: short stacking energy: -167.318 Base-Backbone interact. energy: -0.004 local terms energy: -156.114445 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -49.568 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -584.102863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.102863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421617 (E_RNA) where: Base-Base interactions energy: -435.600 where: short stacking energy: -164.689 Base-Backbone interact. energy: -0.001 local terms energy: -148.820535 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -47.769 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -574.230077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.230077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517147 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.007 local terms energy: -155.416230 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.287 (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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -564.129039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.329491 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.000 local terms energy: -152.459943 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -560.728737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112738 (E_RNA) where: Base-Base interactions energy: -412.002 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.001 local terms energy: -149.109219 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -48.106 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: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -563.737746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.737746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135080 (E_RNA) where: Base-Base interactions energy: -419.766 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.002 local terms energy: -144.367443 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -49.029 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -545.359619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.939285 (E_RNA) where: Base-Base interactions energy: -401.155 where: short stacking energy: -149.093 Base-Backbone interact. energy: -0.124 local terms energy: -144.784477 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -604.912746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.912746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068624 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.000 local terms energy: -163.778994 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -604.947521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.947521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.362652 (E_RNA) where: Base-Base interactions energy: -445.346 where: short stacking energy: -176.114 Base-Backbone interact. energy: -0.001 local terms energy: -160.015687 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -52.383 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -599.831249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.982232 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -168.377 Base-Backbone interact. energy: -0.003 local terms energy: -159.742536 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -586.832972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.832972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.002682 (E_RNA) where: Base-Base interactions energy: -435.117 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.001 local terms energy: -152.199246 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -585.291853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.291853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568481 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.000 local terms energy: -157.271473 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -52.140 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: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -573.436280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.436280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.837114 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.742 local terms energy: -146.383819 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -578.410647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.805184 (E_RNA) where: Base-Base interactions energy: -414.530 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.004 local terms energy: -164.270281 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -564.041223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294861 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.004 local terms energy: -146.697483 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -544.832608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.832608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.121888 (E_RNA) where: Base-Base interactions energy: -414.272 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.002 local terms energy: -130.847965 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -43.738 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -541.609395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.609395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.404654 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -152.742 Base-Backbone interact. energy: -0.017 local terms energy: -137.906151 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -47.506 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -605.898470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.066526 (E_RNA) where: Base-Base interactions energy: -445.747 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.054 local terms energy: -160.265006 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.082 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: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -606.142666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.142666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.252599 (E_RNA) where: Base-Base interactions energy: -442.379 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.239 local terms energy: -163.635333 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -607.787835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.787835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.980877 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.290 local terms energy: -168.011047 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -592.715641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.204321 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.291 local terms energy: -164.344506 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -587.671508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.931446 (E_RNA) where: Base-Base interactions energy: -432.961 where: short stacking energy: -162.630 Base-Backbone interact. energy: -0.505 local terms energy: -154.466195 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.395 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: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -575.371367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.371367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.577580 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.001 local terms energy: -145.019863 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -575.784155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083539 (E_RNA) where: Base-Base interactions energy: -415.065 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.037 local terms energy: -160.981615 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -50.670 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: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -567.952665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.952665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.447881 (E_RNA) where: Base-Base interactions energy: -421.145 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.504 local terms energy: -146.799177 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -47.012 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -549.062827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.791655 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.170 local terms energy: -131.403233 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -47.189 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -537.354616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.354616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731458 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -151.922 Base-Backbone interact. energy: 0.338 local terms energy: -131.736744 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -603.767909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.767909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.929340 (E_RNA) where: Base-Base interactions energy: -443.147 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.009 local terms energy: -161.428575 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -603.554053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.881718 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -166.245 Base-Backbone interact. energy: -0.000 local terms energy: -170.142703 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -592.905226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020986 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.156 local terms energy: -157.336350 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -590.985021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.985021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.163629 (E_RNA) where: Base-Base interactions energy: -438.575 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.127 local terms energy: -152.461262 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.656 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -583.315700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.315700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.041322 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.306 local terms energy: -160.115720 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -577.827583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.827583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.471556 (E_RNA) where: Base-Base interactions energy: -429.116 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.075 local terms energy: -149.280064 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -572.738268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.738268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.198624 (E_RNA) where: Base-Base interactions energy: -423.698 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.002 local terms energy: -149.498620 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -47.432 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -557.861388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349456 (E_RNA) where: Base-Base interactions energy: -412.007 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.123 local terms energy: -146.219367 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -567.106996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.106996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401901 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.001 local terms energy: -147.070679 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -536.541360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.541360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.866197 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.042 local terms energy: -124.762061 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.782177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.782177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.042702 (E_RNA) where: Base-Base interactions energy: -442.293 where: short stacking energy: -170.792 Base-Backbone interact. energy: -0.001 local terms energy: -166.748839 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -50.133 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: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -604.613895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.613895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.712866 (E_RNA) where: Base-Base interactions energy: -439.624 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.074 local terms energy: -165.544435 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -602.575752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.575752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.869630 (E_RNA) where: Base-Base interactions energy: -437.180 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.000 local terms energy: -165.689639 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -47.979 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: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -592.347807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889552 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.002 local terms energy: -159.372777 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -47.950 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: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -576.160145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.160145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.299125 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.242 local terms energy: -147.832924 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -47.954 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: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -580.318349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640188 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.001 local terms energy: -150.077526 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -578.981841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.981841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279961 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.026 local terms energy: -155.829894 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -559.698442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.926761 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.023 local terms energy: -142.013259 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -543.687951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004857 (E_RNA) where: Base-Base interactions energy: -408.349 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.011 local terms energy: -135.644254 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -554.225210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.712030 (E_RNA) where: Base-Base interactions energy: -406.315 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.007 local terms energy: -148.389162 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -606.775737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.775737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.792716 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -169.831 Base-Backbone interact. energy: -0.001 local terms energy: -160.869306 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -599.445996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.445996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.797888 (E_RNA) where: Base-Base interactions energy: -441.599 where: short stacking energy: -168.449 Base-Backbone interact. energy: -0.004 local terms energy: -158.195719 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -590.533260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.533260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.623673 (E_RNA) where: Base-Base interactions energy: -430.890 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.042 local terms energy: -159.691575 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -48.706 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: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -596.706716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.706716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940274 (E_RNA) where: Base-Base interactions energy: -432.901 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.001 local terms energy: -164.038516 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -49.626 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: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -593.094217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.169349 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.446 local terms energy: -152.805653 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -566.967417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355455 (E_RNA) where: Base-Base interactions energy: -420.537 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.002 local terms energy: -146.815720 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -48.206 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: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -571.898153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.159709 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.290 local terms energy: -148.679056 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.880 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: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -545.545125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.545125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.985529 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.208 local terms energy: -146.687998 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -551.998033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.998033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.350475 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.127 local terms energy: -143.024376 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -545.329400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341365 (E_RNA) where: Base-Base interactions energy: -400.376 where: short stacking energy: -151.628 Base-Backbone interact. energy: -0.692 local terms energy: -148.426988 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 4.012 (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: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -608.742342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.742342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.975418 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.001 local terms energy: -163.292110 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -48.079 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: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -615.318896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.318896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.683700 (E_RNA) where: Base-Base interactions energy: -448.938 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.001 local terms energy: -166.898366 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -592.507721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.507721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.024811 (E_RNA) where: Base-Base interactions energy: -432.932 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.005 local terms energy: -160.088249 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -49.650 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: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -594.195551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.195551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.556377 (E_RNA) where: Base-Base interactions energy: -443.985 where: short stacking energy: -171.012 Base-Backbone interact. energy: -0.044 local terms energy: -150.527991 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.121 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -569.334181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.611131 (E_RNA) where: Base-Base interactions energy: -428.337 where: short stacking energy: -165.891 Base-Backbone interact. energy: -0.085 local terms energy: -141.374712 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -582.641714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.641714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915347 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.001 local terms energy: -161.436491 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -564.432584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.105538 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.016 local terms energy: -139.715673 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -46.692 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: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -560.393936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.393936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.207399 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.002 local terms energy: -142.980032 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -558.158208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.621394 (E_RNA) where: Base-Base interactions energy: -412.531 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.006 local terms energy: -147.072463 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -540.615885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.615885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.089894 (E_RNA) where: Base-Base interactions energy: -409.145 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.136 local terms energy: -131.808921 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -45.884 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: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -619.964137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.964137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.214277 (E_RNA) where: Base-Base interactions energy: -449.535 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.239 local terms energy: -170.440472 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -50.096 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: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -600.109312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.109312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393966 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.007 local terms energy: -154.716828 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -595.096774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.168456 (E_RNA) where: Base-Base interactions energy: -439.325 where: short stacking energy: -172.647 Base-Backbone interact. energy: -0.002 local terms energy: -155.923377 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -582.923679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.923679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.195832 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.001 local terms energy: -148.509847 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -48.330 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: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -582.546636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.546636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718396 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.002 local terms energy: -146.289899 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -584.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.364809 (E_RNA) where: Base-Base interactions energy: -428.253 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.001 local terms energy: -156.110589 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.487 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: 271 Temperature: 1.200000 Total energy: -572.596396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.760414 (E_RNA) where: Base-Base interactions energy: -427.105 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.006 local terms energy: -145.649777 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -48.624 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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -560.649453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.649453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546875 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.001 local terms energy: -143.171628 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -48.055 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -562.341788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.541644 (E_RNA) where: Base-Base interactions energy: -415.139 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.002 local terms energy: -147.771420 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -548.234415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.234415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.995782 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -155.069 Base-Backbone interact. energy: -0.002 local terms energy: -136.226457 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -610.561577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.561577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.596666 (E_RNA) where: Base-Base interactions energy: -450.587 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.000 local terms energy: -160.009893 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -609.184772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.184772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.442177 (E_RNA) where: Base-Base interactions energy: -443.386 where: short stacking energy: -167.076 Base-Backbone interact. energy: -0.042 local terms energy: -166.013354 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.378 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: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -585.886348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.886348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.355070 (E_RNA) where: Base-Base interactions energy: -439.602 where: short stacking energy: -169.391 Base-Backbone interact. energy: 0.025 local terms energy: -147.333352 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -582.549029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.549029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895465 (E_RNA) where: Base-Base interactions energy: -437.463 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.172 local terms energy: -145.265390 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -577.983450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.983450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.117072 (E_RNA) where: Base-Base interactions energy: -431.413 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.303 local terms energy: -146.401031 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -577.004256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.004256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.221927 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.043 local terms energy: -139.656031 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -570.001524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.001524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.516588 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.218 local terms energy: -146.991547 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -558.632937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276493 (E_RNA) where: Base-Base interactions energy: -416.201 where: short stacking energy: -157.329 Base-Backbone interact. energy: -0.342 local terms energy: -142.733536 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -45.885 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: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -538.995864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.995864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.383903 (E_RNA) where: Base-Base interactions energy: -409.376 where: short stacking energy: -152.119 Base-Backbone interact. energy: -0.289 local terms energy: -130.024831 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -546.000082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.000082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.162445 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.004 local terms energy: -135.006945 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.464 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: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -608.542416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.542416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.802707 (E_RNA) where: Base-Base interactions energy: -451.004 where: short stacking energy: -176.774 Base-Backbone interact. energy: -0.000 local terms energy: -157.798594 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -612.363597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.363597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539450 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -171.007 Base-Backbone interact. energy: -0.239 local terms energy: -170.771649 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -53.212 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -605.684781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.684781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.866898 (E_RNA) where: Base-Base interactions energy: -441.320 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.866 local terms energy: -163.681176 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -588.148700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.148700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.423279 (E_RNA) where: Base-Base interactions energy: -429.877 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.007 local terms energy: -158.595929 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -577.155116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.603130 (E_RNA) where: Base-Base interactions energy: -429.865 where: short stacking energy: -163.088 Base-Backbone interact. energy: -0.122 local terms energy: -147.615703 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -577.087647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.087647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.382502 (E_RNA) where: Base-Base interactions energy: -421.422 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.003 local terms energy: -155.958182 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -579.095982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.221913 (E_RNA) where: Base-Base interactions energy: -431.754 where: short stacking energy: -168.271 Base-Backbone interact. energy: -0.001 local terms energy: -147.674987 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -566.737024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.737024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.155975 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -163.973 Base-Backbone interact. energy: -0.212 local terms energy: -149.162096 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -542.726666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.726666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.355654 (E_RNA) where: Base-Base interactions energy: -407.231 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.005 local terms energy: -136.120154 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -48.579 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -544.778037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.778037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.173565 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.001 local terms energy: -137.633692 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -615.527800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.527800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.635673 (E_RNA) where: Base-Base interactions energy: -445.823 where: short stacking energy: -170.042 Base-Backbone interact. energy: -0.000 local terms energy: -169.812056 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -602.934646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221832 (E_RNA) where: Base-Base interactions energy: -435.032 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.041 local terms energy: -168.148376 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -600.034404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.034404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.253927 (E_RNA) where: Base-Base interactions energy: -440.370 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -159.882667 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.826 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: 274 Temperature: 1.050000 Total energy: -582.753074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.753074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.972428 (E_RNA) where: Base-Base interactions energy: -433.455 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.157 local terms energy: -149.360508 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -579.889530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.889530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.057921 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.411 local terms energy: -151.212556 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -574.144217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.144217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452875 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.006 local terms energy: -154.066731 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.193 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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -582.906309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.906309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.114361 (E_RNA) where: Base-Base interactions energy: -428.294 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.042 local terms energy: -155.895582 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -571.235658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.235658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.329971 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.004 local terms energy: -158.791741 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -549.620033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.620033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.800840 (E_RNA) where: Base-Base interactions energy: -413.968 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.221 local terms energy: -135.612374 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -49.611 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: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -548.188533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613762 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.282 local terms energy: -142.774257 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -611.078746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.078746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.518672 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.002 local terms energy: -167.443486 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -606.722870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.722870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.902805 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -175.404 Base-Backbone interact. energy: -0.041 local terms energy: -161.597569 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -593.430852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.430852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476844 (E_RNA) where: Base-Base interactions energy: -434.354 where: short stacking energy: -162.580 Base-Backbone interact. energy: 2.405 local terms energy: -161.528154 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.189 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -585.272380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.272380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.532563 (E_RNA) where: Base-Base interactions energy: -429.878 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.002 local terms energy: -155.652113 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -49.716 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: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -585.122947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.289078 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.008 local terms energy: -158.871458 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -584.362987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.362987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646965 (E_RNA) where: Base-Base interactions energy: -429.599 where: short stacking energy: -164.330 Base-Backbone interact. energy: -0.002 local terms energy: -155.046423 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -51.097 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: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -567.758158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.941243 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.199 local terms energy: -148.291642 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -567.606541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932287 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -164.132 Base-Backbone interact. energy: -0.001 local terms energy: -141.826874 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -551.767051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178308 (E_RNA) where: Base-Base interactions energy: -401.293 where: short stacking energy: -153.841 Base-Backbone interact. energy: -0.012 local terms energy: -150.890585 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -551.538700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.059664 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.001 local terms energy: -140.645223 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -47.854 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: 1, replica: 5 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -612.828580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.828580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.081444 (E_RNA) where: Base-Base interactions energy: -442.740 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.003 local terms energy: -170.339152 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -50.506 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: 276 Temperature: 0.950000 Total energy: -607.529797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.529797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.661404 (E_RNA) where: Base-Base interactions energy: -442.285 where: short stacking energy: -173.241 Base-Backbone interact. energy: -0.290 local terms energy: -165.086873 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -612.101809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.101809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.426776 (E_RNA) where: Base-Base interactions energy: -443.244 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.001 local terms energy: -169.182037 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -50.279 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -587.469721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.469721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528760 (E_RNA) where: Base-Base interactions energy: -430.713 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.007 local terms energy: -156.809335 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -586.826451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.826451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.976450 (E_RNA) where: Base-Base interactions energy: -439.385 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.003 local terms energy: -147.588437 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -573.129891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.287937 (E_RNA) where: Base-Base interactions energy: -425.345 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.002 local terms energy: -147.941158 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -570.307103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.307103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.669799 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.028 local terms energy: -158.379256 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -548.939595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.939595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.296911 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.002 local terms energy: -150.186598 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -554.776760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.776760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954849 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.007 local terms energy: -144.893067 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -539.778371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.778371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.701001 (E_RNA) where: Base-Base interactions energy: -407.884 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.002 local terms energy: -134.343430 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.973069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.973069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.026983 (E_RNA) where: Base-Base interactions energy: -435.902 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.122 local terms energy: -174.002670 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -28.033 tors. eta vs tors. theta energy: -50.778 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: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -609.554741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.554741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932612 (E_RNA) where: Base-Base interactions energy: -447.410 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.001 local terms energy: -162.521476 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.771 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -594.793411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.793411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.115583 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.176 local terms energy: -160.150464 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -52.096 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: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -593.367591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.367591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.689315 (E_RNA) where: Base-Base interactions energy: -430.932 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -162.756265 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.726 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: 277 Temperature: 1.100000 Total energy: -581.850721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.850721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.227695 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.003 local terms energy: -164.366011 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.377 (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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -573.154384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482690 (E_RNA) where: Base-Base interactions energy: -429.797 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.048 local terms energy: -143.637922 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -47.339 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: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -560.952608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.952608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309897 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.001 local terms energy: -139.544695 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -564.044025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.458937 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.470 local terms energy: -139.556132 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -46.382 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -543.841034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492250 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.001 local terms energy: -136.629007 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -46.828 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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -541.950717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.950717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.217771 (E_RNA) where: Base-Base interactions energy: -409.505 where: short stacking energy: -154.190 Base-Backbone interact. energy: -0.007 local terms energy: -134.088890 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -614.429796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.694902 (E_RNA) where: Base-Base interactions energy: -451.634 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.001 local terms energy: -163.060222 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.977 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -613.815864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.815864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.905506 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -172.562 Base-Backbone interact. energy: -0.041 local terms energy: -166.698755 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -591.732423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911003 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.001 local terms energy: -155.921626 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -49.347 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: 278 Temperature: 1.050000 Total energy: -597.709313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.709313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.957841 (E_RNA) where: Base-Base interactions energy: -435.760 where: short stacking energy: -164.407 Base-Backbone interact. energy: -0.001 local terms energy: -162.196487 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -51.717 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -584.031864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.399607 (E_RNA) where: Base-Base interactions energy: -429.817 where: short stacking energy: -168.745 Base-Backbone interact. energy: -0.019 local terms energy: -154.563906 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -51.201 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -576.024749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.024749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.252902 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -163.443 Base-Backbone interact. energy: -0.003 local terms energy: -145.450092 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.626 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: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -564.855615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.236610 (E_RNA) where: Base-Base interactions energy: -415.453 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.003 local terms energy: -149.780644 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -560.004650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.377689 (E_RNA) where: Base-Base interactions energy: -416.493 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.280 local terms energy: -143.603857 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -45.564 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -553.102722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.102722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359999 (E_RNA) where: Base-Base interactions energy: -413.171 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.010 local terms energy: -140.179669 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -528.416168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.416168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.997188 (E_RNA) where: Base-Base interactions energy: -398.886 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.002 local terms energy: -130.109184 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -46.915 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: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -610.804851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.804851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.916946 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.001 local terms energy: -171.938053 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.485790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.485790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.686761 (E_RNA) where: Base-Base interactions energy: -443.218 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.002 local terms energy: -163.467105 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -52.322 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -605.748982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.748982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.081675 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -172.406 Base-Backbone interact. energy: -0.001 local terms energy: -159.853455 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -599.141434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.141434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.198741 (E_RNA) where: Base-Base interactions energy: -445.417 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.000 local terms energy: -153.781127 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -586.743270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.743270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266790 (E_RNA) where: Base-Base interactions energy: -435.073 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.168 local terms energy: -152.026198 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -569.765518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220539 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.147 local terms energy: -150.837268 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -49.875 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -566.958054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.165077 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.011 local terms energy: -144.687569 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -47.623 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -560.158455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.158455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.409534 (E_RNA) where: Base-Base interactions energy: -408.879 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.048 local terms energy: -152.997118 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -545.159037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.159037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.550406 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -148.734 Base-Backbone interact. energy: -0.004 local terms energy: -140.770585 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -536.938023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600350 (E_RNA) where: Base-Base interactions energy: -402.419 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.005 local terms energy: -135.202152 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.662 (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: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -612.468088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.468088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.505776 (E_RNA) where: Base-Base interactions energy: -443.877 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.000 local terms energy: -168.628802 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -37.683 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -614.445292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.445292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.555273 (E_RNA) where: Base-Base interactions energy: -449.571 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.001 local terms energy: -164.983678 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -602.369959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.369959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.447342 (E_RNA) where: Base-Base interactions energy: -437.026 where: short stacking energy: -168.838 Base-Backbone interact. energy: -0.007 local terms energy: -165.414711 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -47.491 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: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -596.766233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.766233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952572 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -165.102 Base-Backbone interact. energy: -0.008 local terms energy: -166.648064 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -585.881591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.881591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271057 (E_RNA) where: Base-Base interactions energy: -430.754 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.001 local terms energy: -155.516302 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.010 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: 280 Temperature: 1.150000 Total energy: -570.320301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.320301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556314 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.005 local terms energy: -146.877389 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -567.456954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.731819 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -155.524 Base-Backbone interact. energy: -0.212 local terms energy: -153.306322 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -565.014390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.135059 (E_RNA) where: Base-Base interactions energy: -415.495 where: short stacking energy: -159.272 Base-Backbone interact. energy: -0.001 local terms energy: -149.639213 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -548.418204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.418204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.688063 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.000 local terms energy: -142.933873 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -544.535486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.535486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.961803 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.002 local terms energy: -141.128660 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -619.190095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.190095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.444452 (E_RNA) where: Base-Base interactions energy: -444.730 where: short stacking energy: -172.564 Base-Backbone interact. energy: -0.197 local terms energy: -174.517552 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -52.973 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -606.449618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.627599 (E_RNA) where: Base-Base interactions energy: -444.805 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.003 local terms energy: -161.819818 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -51.855 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -598.677436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.677436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.742791 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.007 local terms energy: -161.521343 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -50.349 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: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -601.279138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.279138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470368 (E_RNA) where: Base-Base interactions energy: -436.466 where: short stacking energy: -165.731 Base-Backbone interact. energy: -0.003 local terms energy: -165.001409 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.420 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -587.368817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.542668 (E_RNA) where: Base-Base interactions energy: -442.466 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.042 local terms energy: -145.034788 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -50.307 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -575.888359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.888359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.075634 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.004 local terms energy: -152.845567 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -552.958045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.958045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091115 (E_RNA) where: Base-Base interactions energy: -418.996 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.149 local terms energy: -133.946386 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -556.823954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.823954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.194094 (E_RNA) where: Base-Base interactions energy: -413.940 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.001 local terms energy: -144.253602 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -554.301673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.301673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.797900 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -147.367 Base-Backbone interact. energy: -0.001 local terms energy: -152.900491 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -47.602 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: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -551.091710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357428 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.004 local terms energy: -135.563814 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -615.246215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.246215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.579455 (E_RNA) where: Base-Base interactions energy: -445.532 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.124 local terms energy: -169.923707 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -50.124 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: 2 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -603.854354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.854354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123243 (E_RNA) where: Base-Base interactions energy: -433.315 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.000 local terms energy: -170.807902 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -603.865959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.865959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922585 (E_RNA) where: Base-Base interactions energy: -438.371 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.620 local terms energy: -164.931162 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -593.341445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.341445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696563 (E_RNA) where: Base-Base interactions energy: -439.686 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.001 local terms energy: -154.584183 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -577.080635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.252776 (E_RNA) where: Base-Base interactions energy: -427.320 where: short stacking energy: -157.846 Base-Backbone interact. energy: -0.041 local terms energy: -150.847218 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -583.496833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.496833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.069804 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.165 local terms energy: -148.911836 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -551.263300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.263300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.015595 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.006 local terms energy: -143.728208 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -567.408344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.874929 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.305 local terms energy: -146.257776 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -547.884981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.358044 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.014 local terms energy: -133.703915 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -537.504054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.881812 (E_RNA) where: Base-Base interactions energy: -395.997 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.001 local terms energy: -141.883669 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -614.071229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.071229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.208896 (E_RNA) where: Base-Base interactions energy: -448.634 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.001 local terms energy: -165.573932 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -603.473392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.511887 (E_RNA) where: Base-Base interactions energy: -443.851 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.045 local terms energy: -159.616130 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -48.356 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: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -601.663885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.853770 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.010 local terms energy: -163.250294 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -50.358 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: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -587.189960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.189960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397927 (E_RNA) where: Base-Base interactions energy: -437.419 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.002 local terms energy: -150.937441 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -579.306213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.633722 (E_RNA) where: Base-Base interactions energy: -433.488 where: short stacking energy: -161.849 Base-Backbone interact. energy: -0.001 local terms energy: -146.144956 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -48.464 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -582.760889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.095048 (E_RNA) where: Base-Base interactions energy: -434.619 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.042 local terms energy: -148.434206 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -556.781080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.781080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135977 (E_RNA) where: Base-Base interactions energy: -422.459 where: short stacking energy: -159.049 Base-Backbone interact. energy: 0.819 local terms energy: -135.496362 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -557.983456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.983456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.232746 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.319 local terms energy: -144.852768 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -551.029859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.029859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.438174 (E_RNA) where: Base-Base interactions energy: -409.669 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.041 local terms energy: -141.822833 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -537.587047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.587047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.485668 (E_RNA) where: Base-Base interactions energy: -410.891 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.015 local terms energy: -129.374711 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -616.162426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.162426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.224812 (E_RNA) where: Base-Base interactions energy: -447.691 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.001 local terms energy: -168.532547 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -597.375962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.375962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.483158 (E_RNA) where: Base-Base interactions energy: -436.882 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.001 local terms energy: -160.599913 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -599.133123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.133123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.442581 (E_RNA) where: Base-Base interactions energy: -435.034 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.004 local terms energy: -165.171775 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -590.313171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.313171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.495671 (E_RNA) where: Base-Base interactions energy: -441.344 where: short stacking energy: -170.944 Base-Backbone interact. energy: -0.075 local terms energy: -149.076657 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.036 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -585.640204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.640204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.890798 (E_RNA) where: Base-Base interactions energy: -430.399 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.043 local terms energy: -155.448707 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -586.262996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.262996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.530971 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -166.708 Base-Backbone interact. energy: -0.002 local terms energy: -155.778579 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -50.410 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: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -567.091800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623004 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.002 local terms energy: -154.948411 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.404887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.404887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667565 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.004 local terms energy: -136.693814 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -43.735 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: 284 Temperature: 1.300000 Total energy: -553.523823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.523823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151347 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.003 local terms energy: -139.120775 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -514.584567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.584567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.496953 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.008 local terms energy: -132.345006 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -607.471745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.471745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.540224 (E_RNA) where: Base-Base interactions energy: -445.889 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.005 local terms energy: -161.646209 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -51.337 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: 285 Temperature: 0.950000 Total energy: -609.784991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.784991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.040990 (E_RNA) where: Base-Base interactions energy: -438.628 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.002 local terms energy: -171.410934 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -34.399 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -52.113 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -597.267757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.267757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354577 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.002 local terms energy: -164.269292 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -587.151075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.151075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480786 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.001 local terms energy: -161.784522 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -578.081950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.204704 (E_RNA) where: Base-Base interactions energy: -425.319 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.042 local terms energy: -152.843950 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -579.833735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.833735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279325 (E_RNA) where: Base-Base interactions energy: -423.785 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.289 local terms energy: -156.364855 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -565.558226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.558226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991857 (E_RNA) where: Base-Base interactions energy: -430.490 where: short stacking energy: -163.569 Base-Backbone interact. energy: -0.001 local terms energy: -135.500651 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -47.954 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: 285 Temperature: 1.250000 Total energy: -554.868773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.868773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.395678 (E_RNA) where: Base-Base interactions energy: -409.557 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.047 local terms energy: -145.791610 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -546.781401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.179221 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -154.187 Base-Backbone interact. energy: -0.032 local terms energy: -135.860715 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -526.600174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.600174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.132847 (E_RNA) where: Base-Base interactions energy: -380.065 where: short stacking energy: -142.463 Base-Backbone interact. energy: -0.177 local terms energy: -147.480086 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -613.939158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.939158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.110849 (E_RNA) where: Base-Base interactions energy: -452.042 where: short stacking energy: -173.061 Base-Backbone interact. energy: -0.001 local terms energy: -162.067732 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.089406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.089406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.678775 (E_RNA) where: Base-Base interactions energy: -429.712 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.001 local terms energy: -172.965682 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -594.912400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.391056 (E_RNA) where: Base-Base interactions energy: -443.370 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -152.019531 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -50.704 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: 286 Temperature: 1.050000 Total energy: -590.107940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.107940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.884473 (E_RNA) where: Base-Base interactions energy: -427.574 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.011 local terms energy: -163.299416 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.153 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -579.235808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.494608 (E_RNA) where: Base-Base interactions energy: -437.569 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.004 local terms energy: -142.573749 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.490535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.490535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775258 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.001 local terms energy: -153.286458 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -48.964 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -572.462530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.462530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.245063 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.002 local terms energy: -157.858797 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -559.993411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.616856 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.001 local terms energy: -146.097934 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -540.363582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.970407 (E_RNA) where: Base-Base interactions energy: -415.822 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.019 local terms energy: -125.129484 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -47.236 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -546.492182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.492182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863539 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.003 local terms energy: -128.213079 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -608.528004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.528004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.581469 (E_RNA) where: Base-Base interactions energy: -446.468 where: short stacking energy: -169.157 Base-Backbone interact. energy: 0.314 local terms energy: -162.427564 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -613.849604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.849604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.147201 (E_RNA) where: Base-Base interactions energy: -445.271 where: short stacking energy: -170.566 Base-Backbone interact. energy: -0.000 local terms energy: -168.875774 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -599.227338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.227338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567139 (E_RNA) where: Base-Base interactions energy: -428.651 where: short stacking energy: -168.872 Base-Backbone interact. energy: -0.003 local terms energy: -170.912333 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -51.220 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -577.471402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.471402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.832145 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.005 local terms energy: -162.776489 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.316 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: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -595.308167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.567884 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -172.380 Base-Backbone interact. energy: -0.122 local terms energy: -151.967045 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -586.270840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.804282 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.008 local terms energy: -165.256032 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -569.839537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.839537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290303 (E_RNA) where: Base-Base interactions energy: -413.451 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.000 local terms energy: -156.839190 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -563.266943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.266943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.741375 (E_RNA) where: Base-Base interactions energy: -416.209 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.635 local terms energy: -146.897396 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -539.256717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.256717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.745890 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.001 local terms energy: -138.032142 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -547.883479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.111478 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.001 local terms energy: -141.408766 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -610.135343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.135343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.434729 (E_RNA) where: Base-Base interactions energy: -446.158 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.004 local terms energy: -164.273118 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -52.452 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: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -614.290571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.290571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.553580 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -167.836 Base-Backbone interact. energy: -0.006 local terms energy: -173.977702 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -53.020 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: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -591.631958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.631958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736386 (E_RNA) where: Base-Base interactions energy: -439.353 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.062 local terms energy: -152.321947 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -49.799 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: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -580.037773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.037773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.124730 (E_RNA) where: Base-Base interactions energy: -427.838 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.302 local terms energy: -151.983798 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -592.638597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.196942 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.001 local terms energy: -153.733727 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -570.260783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.260783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463805 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.038 local terms energy: -144.585189 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.180 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: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -566.143366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.143366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409595 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -158.552 Base-Backbone interact. energy: -0.001 local terms energy: -149.123899 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -563.511106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.511106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.735852 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -158.140 Base-Backbone interact. energy: -0.001 local terms energy: -139.488788 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.256 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: 288 Temperature: 1.300000 Total energy: -563.366145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879599 (E_RNA) where: Base-Base interactions energy: -419.346 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.002 local terms energy: -145.140989 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -535.522938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.522938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.884948 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.819 local terms energy: -130.393076 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -45.108 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -603.342313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.342313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.427732 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -173.686 Base-Backbone interact. energy: -0.004 local terms energy: -162.758964 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.867 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -597.299747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.299747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.731431 (E_RNA) where: Base-Base interactions energy: -432.377 where: short stacking energy: -165.724 Base-Backbone interact. energy: -0.000 local terms energy: -165.354294 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.324 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -600.802451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.131514 (E_RNA) where: Base-Base interactions energy: -440.020 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.043 local terms energy: -161.068973 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -600.274539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.274539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.394551 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.304 local terms energy: -160.086414 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -583.855422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.855422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211554 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -165.692 Base-Backbone interact. energy: -0.001 local terms energy: -156.694963 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.398 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -571.893837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.893837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195981 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.211 local terms energy: -155.390886 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -48.743 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: 289 Temperature: 1.200000 Total energy: -559.219232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.219232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581032 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.284 local terms energy: -144.750293 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -558.640748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.640748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.227407 (E_RNA) where: Base-Base interactions energy: -415.092 where: short stacking energy: -153.708 Base-Backbone interact. energy: -0.002 local terms energy: -145.117923 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -561.966354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.966354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195571 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.001 local terms energy: -144.720731 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -49.952 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: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -535.327544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.327544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.298895 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.025 local terms energy: -138.098165 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -603.018780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.018780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.206084 (E_RNA) where: Base-Base interactions energy: -437.018 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.141 local terms energy: -166.047742 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.183 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -602.513592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.513592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941017 (E_RNA) where: Base-Base interactions energy: -441.717 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.001 local terms energy: -161.222528 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -594.110520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.399727 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.014 local terms energy: -152.177208 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -587.900998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.900998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049769 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.260 local terms energy: -152.145302 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -48.434 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: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -583.891892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.891892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.204844 (E_RNA) where: Base-Base interactions energy: -430.440 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.002 local terms energy: -154.032316 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -572.127522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382653 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.293 local terms energy: -147.235774 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -48.156 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -554.672970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.672970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.998787 (E_RNA) where: Base-Base interactions energy: -415.504 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.002 local terms energy: -139.493001 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -45.986 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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -558.510217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898914 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.006 local terms energy: -151.897379 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -537.307706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524088 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.006 local terms energy: -126.345823 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -531.844645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.844645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351655 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.671 local terms energy: -133.840483 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -44.815 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: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -611.267758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.267758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.378803 (E_RNA) where: Base-Base interactions energy: -443.612 where: short stacking energy: -174.135 Base-Backbone interact. energy: -0.855 local terms energy: -166.911879 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -605.183740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.183740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321325 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.000 local terms energy: -158.514549 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -26.562 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -595.090011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554148 (E_RNA) where: Base-Base interactions energy: -431.314 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.001 local terms energy: -164.239231 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -592.449722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728313 (E_RNA) where: Base-Base interactions energy: -440.608 where: short stacking energy: -171.704 Base-Backbone interact. energy: -0.001 local terms energy: -153.369758 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -590.428021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.428021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842533 (E_RNA) where: Base-Base interactions energy: -435.466 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.041 local terms energy: -155.334792 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.338 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: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -571.703203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.009210 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.765 local terms energy: -151.002003 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -565.086389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.086389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369249 (E_RNA) where: Base-Base interactions energy: -423.279 where: short stacking energy: -163.336 Base-Backbone interact. energy: 0.970 local terms energy: -143.060461 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -48.115 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -561.069829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.069829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.169141 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.001 local terms energy: -150.800226 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -555.411965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.411965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.615437 (E_RNA) where: Base-Base interactions energy: -421.988 where: short stacking energy: -158.490 Base-Backbone interact. energy: -0.002 local terms energy: -133.626071 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -525.697051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.472032 (E_RNA) where: Base-Base interactions energy: -393.314 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.001 local terms energy: -135.157770 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -46.346 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: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -612.883468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.883468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.967692 (E_RNA) where: Base-Base interactions energy: -449.730 where: short stacking energy: -175.510 Base-Backbone interact. energy: -0.001 local terms energy: -163.237644 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -50.035 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: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -610.527062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.527062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.709313 (E_RNA) where: Base-Base interactions energy: -444.559 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.579 local terms energy: -165.570344 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -50.825 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: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -600.018800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.018800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.343558 (E_RNA) where: Base-Base interactions energy: -438.558 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.002 local terms energy: -161.784249 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -594.585631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.720149 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.003 local terms energy: -158.831865 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -583.119867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.119867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.483662 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.213 local terms energy: -150.832973 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -575.740465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.141100 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -163.333 Base-Backbone interact. energy: -0.010 local terms energy: -142.746780 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -573.002109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.002109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.258503 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.010 local terms energy: -153.478994 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -558.111450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.955484 (E_RNA) where: Base-Base interactions energy: -415.476 where: short stacking energy: -164.383 Base-Backbone interact. energy: -0.098 local terms energy: -143.381045 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -559.069329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462017 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -160.067 Base-Backbone interact. energy: -0.003 local terms energy: -145.098633 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -549.447095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.447095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933511 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.124 local terms energy: -140.935462 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -608.484391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.484391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889308 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.001 local terms energy: -171.751534 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -50.404 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -600.135087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619013 (E_RNA) where: Base-Base interactions energy: -443.176 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.006 local terms energy: -157.436364 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -605.480058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.480058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.521922 (E_RNA) where: Base-Base interactions energy: -443.798 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.001 local terms energy: -161.723668 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -593.110757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.110757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.384554 (E_RNA) where: Base-Base interactions energy: -428.721 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.004 local terms energy: -164.659360 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -52.946 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -578.766193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.766193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986531 (E_RNA) where: Base-Base interactions energy: -435.836 where: short stacking energy: -165.841 Base-Backbone interact. energy: -0.208 local terms energy: -142.942988 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -571.025679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.025679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179414 (E_RNA) where: Base-Base interactions energy: -420.347 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.001 local terms energy: -150.890422 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -587.683056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240944 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.611 local terms energy: -165.303844 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -563.024809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.024809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.361058 (E_RNA) where: Base-Base interactions energy: -418.862 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.004 local terms energy: -144.495449 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -550.191645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.538209 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -154.668 Base-Backbone interact. energy: 0.045 local terms energy: -134.001276 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.614 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -545.552253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.201720 (E_RNA) where: Base-Base interactions energy: -418.354 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.008 local terms energy: -127.839526 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -45.397 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -612.766304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.766304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.911939 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.282 local terms energy: -165.301094 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.847 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: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -605.133864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.133864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.319317 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.001 local terms energy: -162.800164 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -595.097973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.612284 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -166.312 Base-Backbone interact. energy: 0.694 local terms energy: -162.432764 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -588.418085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674810 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.005 local terms energy: -167.753116 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -588.039058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.039058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.200064 (E_RNA) where: Base-Base interactions energy: -433.939 where: short stacking energy: -163.872 Base-Backbone interact. energy: -0.000 local terms energy: -154.309263 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -565.054034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207567 (E_RNA) where: Base-Base interactions energy: -422.686 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.002 local terms energy: -142.520031 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -568.625229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.706379 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.004 local terms energy: -144.196156 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -555.406714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.406714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.837133 (E_RNA) where: Base-Base interactions energy: -406.133 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.001 local terms energy: -149.702803 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -548.537601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.888666 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.012 local terms energy: -146.363504 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -549.491316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.491316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.729540 (E_RNA) where: Base-Base interactions energy: -414.933 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.005 local terms energy: -134.791054 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -616.933460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.933460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.464403 (E_RNA) where: Base-Base interactions energy: -451.387 where: short stacking energy: -175.576 Base-Backbone interact. energy: -0.004 local terms energy: -166.073535 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -51.202 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: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -610.897719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.897719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.030183 (E_RNA) where: Base-Base interactions energy: -448.992 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.003 local terms energy: -162.035488 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -600.658947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159125 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -171.132 Base-Backbone interact. energy: -0.001 local terms energy: -158.974152 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -583.286257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.286257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.560903 (E_RNA) where: Base-Base interactions energy: -424.805 where: short stacking energy: -163.822 Base-Backbone interact. energy: -0.002 local terms energy: -158.753754 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -580.014619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.014619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331138 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.017 local terms energy: -149.057379 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -589.194493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.460783 (E_RNA) where: Base-Base interactions energy: -441.336 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.000 local terms energy: -148.124776 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -568.030858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.373673 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.280 local terms energy: -146.683813 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -565.063680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.063680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.812022 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -160.476 Base-Backbone interact. energy: -0.017 local terms energy: -143.188529 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -49.275 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -560.677743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.677743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.881059 (E_RNA) where: Base-Base interactions energy: -428.219 where: short stacking energy: -158.600 Base-Backbone interact. energy: -0.003 local terms energy: -132.658173 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -545.398261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.530777 (E_RNA) where: Base-Base interactions energy: -404.352 where: short stacking energy: -147.255 Base-Backbone interact. energy: 0.635 local terms energy: -141.814039 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -51.353 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -616.431005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.431005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.557245 (E_RNA) where: Base-Base interactions energy: -450.391 where: short stacking energy: -172.694 Base-Backbone interact. energy: -0.000 local terms energy: -166.166502 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -51.797 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -608.881443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.881443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031682 (E_RNA) where: Base-Base interactions energy: -443.365 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.446 local terms energy: -165.220107 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -52.234 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -589.354510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.354510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.453692 (E_RNA) where: Base-Base interactions energy: -434.293 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.006 local terms energy: -155.154717 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -601.529795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.529795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.748560 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.011 local terms energy: -165.162421 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.289 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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -585.506228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.506228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698723 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.001 local terms energy: -154.418926 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -578.199773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.199773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736480 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.244 local terms energy: -147.566634 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -563.910635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.342262 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.018 local terms energy: -147.735469 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -570.670571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.670571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.947492 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.294 local terms energy: -149.430768 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -547.042346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.042346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.507961 (E_RNA) where: Base-Base interactions energy: -405.263 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.059 local terms energy: -143.376496 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -562.260793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.605892 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.004 local terms energy: -143.514950 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -614.450662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.450662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.464274 (E_RNA) where: Base-Base interactions energy: -451.673 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.002 local terms energy: -162.790021 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -607.985645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.985645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030214 (E_RNA) where: Base-Base interactions energy: -452.315 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.001 local terms energy: -155.713847 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -589.418368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.418368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.444479 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.004 local terms energy: -158.456915 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.104 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -591.616491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.616491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.948094 (E_RNA) where: Base-Base interactions energy: -437.719 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.002 local terms energy: -154.226446 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -582.209500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.209500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.317962 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.019 local terms energy: -155.374707 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.228 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -573.243415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728076 (E_RNA) where: Base-Base interactions energy: -427.964 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.166 local terms energy: -145.597774 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.994 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -578.355628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830956 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.000 local terms energy: -150.957629 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -558.759882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.759882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.166937 (E_RNA) where: Base-Base interactions energy: -424.600 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.003 local terms energy: -134.563925 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -578.237488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.237488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.597198 (E_RNA) where: Base-Base interactions energy: -433.597 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.001 local terms energy: -144.998829 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -50.530 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -549.522252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.522252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727666 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -158.890 Base-Backbone interact. energy: 0.119 local terms energy: -129.366651 where: bonds (distance) C4'-P energy: -11.690 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.394373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.394373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508342 (E_RNA) where: Base-Base interactions energy: -443.017 where: short stacking energy: -169.998 Base-Backbone interact. energy: -0.290 local terms energy: -169.201781 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -50.834 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -603.060873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.302055 (E_RNA) where: Base-Base interactions energy: -441.061 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.002 local terms energy: -162.238681 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.752596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062141 (E_RNA) where: Base-Base interactions energy: -436.814 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.003 local terms energy: -154.245484 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -49.276 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: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -587.117863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.117863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226920 (E_RNA) where: Base-Base interactions energy: -431.694 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.001 local terms energy: -155.656711 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -582.633836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.633836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.886529 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.001 local terms energy: -153.921327 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -578.759413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.759413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.862155 (E_RNA) where: Base-Base interactions energy: -424.683 where: short stacking energy: -162.380 Base-Backbone interact. energy: -0.404 local terms energy: -153.775677 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -562.707377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.707377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.439650 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.007 local terms energy: -150.297145 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -555.428142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.428142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076401 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -158.216 Base-Backbone interact. energy: -0.002 local terms energy: -140.077648 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -44.883 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -564.137825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.137825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.557781 (E_RNA) where: Base-Base interactions energy: -419.090 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.488 local terms energy: -144.979760 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -50.383 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -552.082522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.082522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.287199 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.005 local terms energy: -132.196319 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -611.410610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.410610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.588565 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -177.257 Base-Backbone interact. energy: -0.239 local terms energy: -165.661152 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -600.424653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.424653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583048 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.018 local terms energy: -160.873131 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.783 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -600.060619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.060619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.352172 (E_RNA) where: Base-Base interactions energy: -442.420 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.041 local terms energy: -157.891167 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -602.916710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.916710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.176389 (E_RNA) where: Base-Base interactions energy: -437.637 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.008 local terms energy: -165.530755 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.102 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -579.488560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.488560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225882 (E_RNA) where: Base-Base interactions energy: -427.481 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.156 local terms energy: -152.588976 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -571.516205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766090 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -148.091406 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -572.750264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.750264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.877458 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -157.523 Base-Backbone interact. energy: -0.002 local terms energy: -153.225762 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -576.653453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.653453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.946872 (E_RNA) where: Base-Base interactions energy: -421.919 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.001 local terms energy: -155.027758 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -51.468 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -545.524426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.524426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.882955 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.001 local terms energy: -140.374717 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -548.960160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.960160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.438860 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.011 local terms energy: -137.000219 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -608.861966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.861966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.925425 (E_RNA) where: Base-Base interactions energy: -447.759 where: short stacking energy: -172.325 Base-Backbone interact. energy: -0.004 local terms energy: -161.162767 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -51.551 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: 5 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -606.300806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.300806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378706 (E_RNA) where: Base-Base interactions energy: -451.086 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.002 local terms energy: -155.291018 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -50.783 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -602.269773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.269773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.417690 (E_RNA) where: Base-Base interactions energy: -443.790 where: short stacking energy: -170.352 Base-Backbone interact. energy: -0.000 local terms energy: -158.626872 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -592.557025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.557025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.913762 (E_RNA) where: Base-Base interactions energy: -439.766 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.001 local terms energy: -153.146511 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -584.777892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.777892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.934204 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.242 local terms energy: -156.910298 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -49.344 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -583.615198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960144 (E_RNA) where: Base-Base interactions energy: -434.874 where: short stacking energy: -165.419 Base-Backbone interact. energy: 0.805 local terms energy: -149.891052 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -570.432942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.062115 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.001 local terms energy: -155.138522 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -570.033047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367887 (E_RNA) where: Base-Base interactions energy: -433.957 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.005 local terms energy: -136.405824 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -562.914873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.480130 (E_RNA) where: Base-Base interactions energy: -420.706 where: short stacking energy: -155.701 Base-Backbone interact. energy: 0.241 local terms energy: -143.344001 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -551.384358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.000815 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.008 local terms energy: -148.767700 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -604.714502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184817 (E_RNA) where: Base-Base interactions energy: -443.495 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.280 local terms energy: -161.410190 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -598.975681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.975681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176288 (E_RNA) where: Base-Base interactions energy: -438.581 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.574 local terms energy: -160.021181 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.096 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: 301 Temperature: 1.000000 Total energy: -603.463394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.463394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.857360 (E_RNA) where: Base-Base interactions energy: -445.145 where: short stacking energy: -171.945 Base-Backbone interact. energy: -0.001 local terms energy: -158.711829 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -49.123 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -591.048262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.048262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288664 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.003 local terms energy: -157.897615 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -583.922950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.425562 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.004 local terms energy: -149.801684 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -585.257624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.257624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.479149 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.002 local terms energy: -154.068043 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -581.760499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.760499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082133 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.013 local terms energy: -157.417526 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -553.062671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.062671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.369616 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -163.542 Base-Backbone interact. energy: 0.903 local terms energy: -134.264205 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -46.912 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: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -557.727696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793718 (E_RNA) where: Base-Base interactions energy: -416.503 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.015 local terms energy: -141.275405 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -553.861599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.861599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.377462 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.003 local terms energy: -127.447865 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -621.075212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.075212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.123826 (E_RNA) where: Base-Base interactions energy: -454.982 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.000 local terms energy: -166.141839 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -608.172253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560855 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -168.620 Base-Backbone interact. energy: -0.001 local terms energy: -164.910019 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -598.430622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.430622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.220988 (E_RNA) where: Base-Base interactions energy: -439.142 where: short stacking energy: -171.592 Base-Backbone interact. energy: -0.610 local terms energy: -159.897480 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -594.722516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.971367 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.001 local terms energy: -161.280672 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -45.932 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: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -585.511216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113617 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.001 local terms energy: -148.622757 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -582.806086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.806086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.036680 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.213 local terms energy: -152.097564 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -556.647768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801679 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -158.296 Base-Backbone interact. energy: -0.003 local terms energy: -133.757388 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -561.948268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.948268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996692 (E_RNA) where: Base-Base interactions energy: -420.374 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.045 local terms energy: -141.842930 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -549.779998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.779998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.297014 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -152.732 Base-Backbone interact. energy: -0.004 local terms energy: -143.152160 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -48.453 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: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -549.248420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.248420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629806 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.001 local terms energy: -140.000161 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -604.043784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.043784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.194768 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -170.970 Base-Backbone interact. energy: -0.001 local terms energy: -158.347247 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.148 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: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -605.165454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.165454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.433479 (E_RNA) where: Base-Base interactions energy: -442.855 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.004 local terms energy: -162.573990 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -597.741477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.741477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149600 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.299 local terms energy: -166.467503 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -596.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.199586 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.042 local terms energy: -158.709622 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -581.131110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.612928 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.000 local terms energy: -160.366423 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -47.720 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: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -575.331989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.331989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.686507 (E_RNA) where: Base-Base interactions energy: -424.588 where: short stacking energy: -165.963 Base-Backbone interact. energy: -0.001 local terms energy: -151.097658 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -49.080 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: 303 Temperature: 1.200000 Total energy: -564.679916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.679916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.197295 (E_RNA) where: Base-Base interactions energy: -420.573 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.004 local terms energy: -144.620915 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -572.269540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.269540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750270 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.002 local terms energy: -147.259467 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -550.931642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.931642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.428689 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.001 local terms energy: -143.305169 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.145 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: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -545.073102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.755352 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.068 local terms energy: -132.455214 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -610.521440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.521440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.670116 (E_RNA) where: Base-Base interactions energy: -445.691 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.002 local terms energy: -164.976697 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -51.026 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -598.227595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.227595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.421962 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.299 local terms energy: -160.822883 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -48.547 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -591.392108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.392108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.652446 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -165.171 Base-Backbone interact. energy: -0.004 local terms energy: -156.336764 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -50.357 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -596.462595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.462595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.569285 (E_RNA) where: Base-Base interactions energy: -438.800 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.239 local terms energy: -157.529579 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -585.901218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.291508 (E_RNA) where: Base-Base interactions energy: -436.149 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.123 local terms energy: -150.019739 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -48.814 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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -573.764197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.764197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104783 (E_RNA) where: Base-Base interactions energy: -421.878 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.282 local terms energy: -151.945366 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -570.138518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.332923 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.005 local terms energy: -155.132670 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -548.782031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.872953 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -145.763 Base-Backbone interact. energy: -0.001 local terms energy: -145.449065 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -555.581605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.182184 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -156.422 Base-Backbone interact. energy: -0.005 local terms energy: -143.271423 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -536.633114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.633114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335706 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.006 local terms energy: -137.607290 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -46.395 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: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -614.111557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.111557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.387992 (E_RNA) where: Base-Base interactions energy: -448.750 where: short stacking energy: -171.077 Base-Backbone interact. energy: -0.000 local terms energy: -165.637588 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -50.364 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: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -602.828178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.828178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.168981 (E_RNA) where: Base-Base interactions energy: -437.346 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.489 local terms energy: -165.333640 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -592.261287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.261287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.400040 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.001 local terms energy: -147.387426 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -587.629493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.629493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837777 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -167.519 Base-Backbone interact. energy: -0.211 local terms energy: -154.743303 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -583.922919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.246211 (E_RNA) where: Base-Base interactions energy: -426.727 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.003 local terms energy: -157.516541 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -588.334639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.334639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711099 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.001 local terms energy: -154.419098 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.356 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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -574.808255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.808255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.352074 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.281 local terms energy: -154.416334 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -558.569900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.569900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.193190 (E_RNA) where: Base-Base interactions energy: -421.607 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.249 local terms energy: -137.337830 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -550.839204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212272 (E_RNA) where: Base-Base interactions energy: -410.537 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.028 local terms energy: -140.671207 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -524.010298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.010298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.678452 (E_RNA) where: Base-Base interactions energy: -402.693 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.022 local terms energy: -121.962892 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.464524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.464524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497464 (E_RNA) where: Base-Base interactions energy: -446.427 where: short stacking energy: -169.192 Base-Backbone interact. energy: -0.005 local terms energy: -160.065773 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -50.878 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: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -616.676827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.676827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.914233 (E_RNA) where: Base-Base interactions energy: -445.920 where: short stacking energy: -173.144 Base-Backbone interact. energy: -0.000 local terms energy: -170.994063 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -51.078 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: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -589.871128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.871128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.171442 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.031 local terms energy: -154.024211 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -588.000169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.219203 (E_RNA) where: Base-Base interactions energy: -434.205 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -154.013244 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -50.960 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: 306 Temperature: 1.100000 Total energy: -595.911195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.911195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.052395 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -170.602 Base-Backbone interact. energy: -0.290 local terms energy: -151.795207 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.915 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: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -582.613094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.613094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043494 (E_RNA) where: Base-Base interactions energy: -427.694 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.003 local terms energy: -155.345722 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -563.617787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.617787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.923656 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.005 local terms energy: -144.511029 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -577.814549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.814549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.155184 (E_RNA) where: Base-Base interactions energy: -424.188 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.001 local terms energy: -153.965882 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -554.234113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.234113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.756072 (E_RNA) where: Base-Base interactions energy: -414.784 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.001 local terms energy: -139.971625 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -547.367456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.367456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.953520 (E_RNA) where: Base-Base interactions energy: -407.441 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.190 local terms energy: -140.649066 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.543545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.543545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.014169 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.001 local terms energy: -168.227728 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.607537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.607537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.681072 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.001 local terms energy: -170.737436 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -604.285045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621597 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.003 local terms energy: -165.090059 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -49.960 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -594.697706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.697706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906592 (E_RNA) where: Base-Base interactions energy: -426.125 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.081 local terms energy: -168.700581 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -51.957 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: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -583.210972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.210972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.533340 (E_RNA) where: Base-Base interactions energy: -431.551 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.079 local terms energy: -151.903670 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -574.948099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.279316 (E_RNA) where: Base-Base interactions energy: -416.069 where: short stacking energy: -157.753 Base-Backbone interact. energy: -0.007 local terms energy: -159.202973 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -48.918 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -585.053805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.053805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.536973 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.211 local terms energy: -164.066031 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -551.578571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.225408 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -147.044 Base-Backbone interact. energy: -0.007 local terms energy: -150.545996 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -553.217933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.217933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843186 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.331 local terms energy: -134.109993 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -46.016 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -539.391731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.391731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.543900 (E_RNA) where: Base-Base interactions energy: -406.230 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.220 local terms energy: -133.094093 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.028 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -49.582 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: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -597.172741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.172741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.324725 (E_RNA) where: Base-Base interactions energy: -440.493 where: short stacking energy: -168.569 Base-Backbone interact. energy: -0.005 local terms energy: -156.827472 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -47.922 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: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -600.840662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970918 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.004 local terms energy: -160.105158 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -601.262537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.262537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.369345 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.001 local terms energy: -158.972049 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -47.440 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -597.473375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.473375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613849 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.002 local terms energy: -157.824394 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -575.103165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.103165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365625 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.009 local terms energy: -151.043772 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -572.764598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.764598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.305304 (E_RNA) where: Base-Base interactions energy: -426.005 where: short stacking energy: -167.373 Base-Backbone interact. energy: -0.014 local terms energy: -147.286606 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -47.066 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: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -567.229127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.229127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398354 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -158.045 Base-Backbone interact. energy: 1.270 local terms energy: -144.041681 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -552.494003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.777021 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.240 local terms energy: -142.950039 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -554.921793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155161 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -154.656 Base-Backbone interact. energy: -0.004 local terms energy: -142.467241 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -48.868 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: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -546.870028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.870028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.261255 (E_RNA) where: Base-Base interactions energy: -410.790 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.004 local terms energy: -136.467043 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -608.508985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.508985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.760072 (E_RNA) where: Base-Base interactions energy: -445.722 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.007 local terms energy: -163.031285 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -49.238 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -607.454093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.454093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.820398 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.001 local terms energy: -161.435992 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -50.853 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: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -597.865952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154256 (E_RNA) where: Base-Base interactions energy: -436.044 where: short stacking energy: -169.597 Base-Backbone interact. energy: -0.239 local terms energy: -161.871319 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -51.499 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: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -591.912548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.912548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.636480 (E_RNA) where: Base-Base interactions energy: -434.298 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.010 local terms energy: -158.328013 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -588.143936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.305625 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -171.844 Base-Backbone interact. energy: -0.001 local terms energy: -151.644780 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -49.656 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: 309 Temperature: 1.150000 Total energy: -572.453464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.453464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914334 (E_RNA) where: Base-Base interactions energy: -421.174 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.002 local terms energy: -151.738554 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -579.737474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.737474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.997389 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.042 local terms energy: -156.803801 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -50.850 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: 10 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -541.798427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.798427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953609 (E_RNA) where: Base-Base interactions energy: -409.116 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.004 local terms energy: -132.833722 where: bonds (distance) C4'-P energy: -8.590 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -557.821336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021875 (E_RNA) where: Base-Base interactions energy: -430.669 where: short stacking energy: -163.147 Base-Backbone interact. energy: -0.005 local terms energy: -127.347284 where: bonds (distance) C4'-P energy: -7.403 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -551.072656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.637699 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.046 local terms energy: -138.852917 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -49.036 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: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -618.450742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.450742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.501118 (E_RNA) where: Base-Base interactions energy: -454.050 where: short stacking energy: -174.391 Base-Backbone interact. energy: -0.131 local terms energy: -164.320150 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -52.421 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -600.950724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356205 (E_RNA) where: Base-Base interactions energy: -440.278 where: short stacking energy: -167.577 Base-Backbone interact. energy: -0.002 local terms energy: -161.076066 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -597.713269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.713269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.010362 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -166.536 Base-Backbone interact. energy: -0.001 local terms energy: -163.615061 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -52.807 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -577.456191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.740529 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.046 local terms energy: -144.177441 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -602.870030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.870030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.916519 (E_RNA) where: Base-Base interactions energy: -439.479 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.003 local terms energy: -163.434515 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.694 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -562.809821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.809821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.033502 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.282 local terms energy: -128.357306 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.592 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -575.791006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978203 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.015 local terms energy: -153.341197 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -560.230056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.230056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.786808 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -155.752 Base-Backbone interact. energy: -0.158 local terms energy: -146.213508 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -555.957565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.957565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.491268 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.002 local terms energy: -146.091691 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -550.737411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.063074 (E_RNA) where: Base-Base interactions energy: -410.485 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.008 local terms energy: -140.570054 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.868491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.868491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.085152 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -170.260 Base-Backbone interact. energy: -0.015 local terms energy: -163.392547 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -50.616 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -602.797126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.797126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.992478 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.001 local terms energy: -161.987923 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -51.530 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: 311 Temperature: 1.000000 Total energy: -594.340647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.340647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.431893 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -162.095 Base-Backbone interact. energy: -0.280 local terms energy: -159.196143 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -584.690905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.801961 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.003 local terms energy: -156.283112 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -586.087817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.087817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.655724 (E_RNA) where: Base-Base interactions energy: -424.938 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.288 local terms energy: -162.563950 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -582.903373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.903373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.576174 (E_RNA) where: Base-Base interactions energy: -422.950 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.006 local terms energy: -160.620232 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -49.988 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -564.279477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.279477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.489872 (E_RNA) where: Base-Base interactions energy: -423.714 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.004 local terms energy: -140.771509 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -46.385 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: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -566.988383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.988383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.261603 (E_RNA) where: Base-Base interactions energy: -423.679 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.003 local terms energy: -143.579751 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -563.318786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.442255 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.241 local terms energy: -139.926951 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.624 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: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -535.352545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.352545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628160 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -151.650 Base-Backbone interact. energy: -0.166 local terms energy: -132.017437 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -602.232161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.232161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.343312 (E_RNA) where: Base-Base interactions energy: -440.740 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.002 local terms energy: -161.601615 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.568 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: 312 Temperature: 0.950000 Total energy: -607.995844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.995844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.339148 (E_RNA) where: Base-Base interactions energy: -449.759 where: short stacking energy: -169.005 Base-Backbone interact. energy: 0.323 local terms energy: -158.902891 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.243 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: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.984402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.984402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.159540 (E_RNA) where: Base-Base interactions energy: -435.652 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.007 local terms energy: -156.500631 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -50.400 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: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -595.992825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.992825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.663809 (E_RNA) where: Base-Base interactions energy: -433.747 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.001 local terms energy: -162.915941 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -584.207045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.207045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705710 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -165.600 Base-Backbone interact. energy: -0.006 local terms energy: -151.571241 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.676 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: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -583.576369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.576369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.957530 (E_RNA) where: Base-Base interactions energy: -430.921 where: short stacking energy: -164.956 Base-Backbone interact. energy: -0.197 local terms energy: -152.839658 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -585.078880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.391319 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -165.865 Base-Backbone interact. energy: -0.000 local terms energy: -156.845155 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -51.357 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: 312 Temperature: 1.250000 Total energy: -543.718928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.718928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.580739 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -156.633 Base-Backbone interact. energy: 0.040 local terms energy: -134.077427 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -43.539 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: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -549.123747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.123747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.612903 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.337 local terms energy: -135.252832 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -534.171975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.171975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.593485 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.002 local terms energy: -137.010743 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -612.590455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.590455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.625933 (E_RNA) where: Base-Base interactions energy: -445.847 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.000 local terms energy: -166.778135 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -49.913 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: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -598.689422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.689422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.911152 (E_RNA) where: Base-Base interactions energy: -446.708 where: short stacking energy: -168.985 Base-Backbone interact. energy: -0.015 local terms energy: -152.188626 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -588.646313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.993078 (E_RNA) where: Base-Base interactions energy: -434.605 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.007 local terms energy: -154.380770 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.849 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: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -584.659258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824829 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -164.795 Base-Backbone interact. energy: -0.002 local terms energy: -151.555529 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.983 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: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -584.203604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.638007 (E_RNA) where: Base-Base interactions energy: -430.071 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.001 local terms energy: -154.565993 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -577.957821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.957821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.457104 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -166.986 Base-Backbone interact. energy: -0.239 local terms energy: -151.159575 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -578.650613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.650613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087026 (E_RNA) where: Base-Base interactions energy: -415.992 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.544 local terms energy: -162.551895 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -558.288906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.288906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.660494 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.451 local terms energy: -151.384686 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -547.438017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.438017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.925990 (E_RNA) where: Base-Base interactions energy: -412.191 where: short stacking energy: -152.526 Base-Backbone interact. energy: -0.026 local terms energy: -135.709022 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -534.463794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.463794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.007030 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.040 local terms energy: -130.444010 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -611.700825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.700825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.965001 (E_RNA) where: Base-Base interactions energy: -443.574 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.001 local terms energy: -168.389377 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -606.413742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.413742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.637589 (E_RNA) where: Base-Base interactions energy: -443.715 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.045 local terms energy: -162.877999 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -586.191430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.191430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.378394 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.003 local terms energy: -155.486203 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.928 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -585.470288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035807 (E_RNA) where: Base-Base interactions energy: -433.048 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.003 local terms energy: -152.984602 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -583.710746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.710746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.296993 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.006 local terms energy: -157.208547 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.532 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -574.133878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.133878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.497002 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -162.201 Base-Backbone interact. energy: 1.020 local terms energy: -143.515051 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -566.890921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.890921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294494 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.630 local terms energy: -155.024588 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -551.191775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.191775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.594909 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.281 local terms energy: -139.397053 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -44.588 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -559.311926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885511 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -159.744 Base-Backbone interact. energy: 0.361 local terms energy: -143.790151 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -537.557497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.557497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.139730 (E_RNA) where: Base-Base interactions energy: -406.745 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.053 local terms energy: -131.341535 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -615.461797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.461797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.624548 (E_RNA) where: Base-Base interactions energy: -442.258 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -173.365830 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -51.584 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -604.346413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.346413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731560 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.008 local terms energy: -164.603505 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -52.088 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: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -607.842635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.842635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.117369 (E_RNA) where: Base-Base interactions energy: -448.698 where: short stacking energy: -176.369 Base-Backbone interact. energy: -0.001 local terms energy: -159.419027 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -590.315602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.315602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807365 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.003 local terms energy: -162.518645 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -576.600218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.600218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.871693 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.003 local terms energy: -147.116303 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -48.775 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -556.074998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.074998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.644439 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.621 local terms energy: -136.327253 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -46.006 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -572.786870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.786870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211845 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -161.396 Base-Backbone interact. energy: 1.447 local terms energy: -154.885488 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -51.475 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -555.518994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.518994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.256761 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.003 local terms energy: -145.675221 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -564.242988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.242988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360675 (E_RNA) where: Base-Base interactions energy: -422.495 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.008 local terms energy: -141.857183 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.225 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -529.447424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.447424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.682613 (E_RNA) where: Base-Base interactions energy: -395.474 where: short stacking energy: -144.648 Base-Backbone interact. energy: 0.823 local terms energy: -135.030962 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -613.654275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.654275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.871908 (E_RNA) where: Base-Base interactions energy: -446.985 where: short stacking energy: -170.011 Base-Backbone interact. energy: -0.000 local terms energy: -166.886740 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -602.796496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.796496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.932539 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.003 local terms energy: -163.466744 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -51.840 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: 316 Temperature: 1.000000 Total energy: -602.046795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.575401 (E_RNA) where: Base-Base interactions energy: -432.360 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.165 local terms energy: -170.050281 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -600.900206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.900206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.199797 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -172.688 Base-Backbone interact. energy: -0.001 local terms energy: -155.302101 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -579.224979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.692287 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -166.908 Base-Backbone interact. energy: -0.002 local terms energy: -149.637197 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -557.174928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.612305 (E_RNA) where: Base-Base interactions energy: -415.533 where: short stacking energy: -158.871 Base-Backbone interact. energy: -0.001 local terms energy: -142.270012 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -569.664656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.664656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.270161 (E_RNA) where: Base-Base interactions energy: -422.793 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.002 local terms energy: -147.475187 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -548.279318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.279318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.023792 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -151.474 Base-Backbone interact. energy: -0.001 local terms energy: -142.506549 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -43.839 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -548.027195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.027195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.269130 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.181 local terms energy: -144.019031 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -562.970414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.970414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.319739 (E_RNA) where: Base-Base interactions energy: -419.892 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.635 local terms energy: -142.792932 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -48.501 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: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -615.639840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.639840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.659503 (E_RNA) where: Base-Base interactions energy: -449.976 where: short stacking energy: -175.792 Base-Backbone interact. energy: -0.125 local terms energy: -165.557872 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -53.038 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: 317 Temperature: 0.950000 Total energy: -605.220164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.590381 (E_RNA) where: Base-Base interactions energy: -437.906 where: short stacking energy: -169.724 Base-Backbone interact. energy: -0.003 local terms energy: -167.681005 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -597.111342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.111342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.349261 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.002 local terms energy: -165.036268 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -47.052 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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -601.219041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.219041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360590 (E_RNA) where: Base-Base interactions energy: -445.887 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.000 local terms energy: -155.473184 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.883 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -586.934281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.934281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.036723 (E_RNA) where: Base-Base interactions energy: -429.890 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.003 local terms energy: -157.143044 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -587.209014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.561051 (E_RNA) where: Base-Base interactions energy: -429.326 where: short stacking energy: -163.081 Base-Backbone interact. energy: 0.481 local terms energy: -158.716050 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -49.958 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -555.538294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.538294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.810161 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.002 local terms energy: -132.692804 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -560.838123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.838123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046538 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -152.833 Base-Backbone interact. energy: -0.351 local terms energy: -142.275571 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -552.001664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.001664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.235440 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -154.313 Base-Backbone interact. energy: 0.092 local terms energy: -136.812372 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -47.266 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -555.155009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.155009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232416 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -153.998 Base-Backbone interact. energy: -0.003 local terms energy: -145.966608 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -46.864 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: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -618.903205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.903205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.990616 (E_RNA) where: Base-Base interactions energy: -452.551 where: short stacking energy: -173.457 Base-Backbone interact. energy: -0.001 local terms energy: -166.438799 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.565 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -603.473624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.473624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.560820 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.014 local terms energy: -163.042371 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -599.519649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.519649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993608 (E_RNA) where: Base-Base interactions energy: -441.614 where: short stacking energy: -169.340 Base-Backbone interact. energy: -0.001 local terms energy: -158.377906 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -583.910411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.910411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280094 (E_RNA) where: Base-Base interactions energy: -434.368 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.004 local terms energy: -149.908309 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -48.684 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: 318 Temperature: 1.100000 Total energy: -584.514259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.849165 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.127 local terms energy: -151.093805 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -578.748910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.748910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.343296 (E_RNA) where: Base-Base interactions energy: -428.122 where: short stacking energy: -163.468 Base-Backbone interact. energy: -0.021 local terms energy: -151.200359 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -51.492 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -543.480794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.480794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711877 (E_RNA) where: Base-Base interactions energy: -403.974 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.087 local terms energy: -139.651513 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -557.840700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.840700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.037706 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -155.342 Base-Backbone interact. energy: -0.282 local terms energy: -145.460592 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -556.499229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295994 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.042 local terms energy: -142.762575 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -537.180762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.180762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.830814 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -151.252 Base-Backbone interact. energy: -0.014 local terms energy: -128.803932 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -605.386428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.386428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513775 (E_RNA) where: Base-Base interactions energy: -447.690 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.043 local terms energy: -157.781077 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -604.688886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.688886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.806303 (E_RNA) where: Base-Base interactions energy: -441.829 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.002 local terms energy: -162.975770 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -48.749 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -602.692880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.692880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.824690 (E_RNA) where: Base-Base interactions energy: -438.131 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.005 local terms energy: -164.688136 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -595.609065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.834017 (E_RNA) where: Base-Base interactions energy: -436.164 where: short stacking energy: -167.337 Base-Backbone interact. energy: -0.157 local terms energy: -159.513083 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -48.635 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: 319 Temperature: 1.100000 Total energy: -585.310821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.310821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.572272 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.239 local terms energy: -152.619349 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -592.735343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.049059 (E_RNA) where: Base-Base interactions energy: -431.176 where: short stacking energy: -169.479 Base-Backbone interact. energy: 0.551 local terms energy: -162.424345 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -550.388640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.388640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.772762 (E_RNA) where: Base-Base interactions energy: -406.511 where: short stacking energy: -153.165 Base-Backbone interact. energy: -0.368 local terms energy: -143.893644 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -40.793 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -549.059222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.059222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.983959 (E_RNA) where: Base-Base interactions energy: -407.525 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.006 local terms energy: -142.452732 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -562.915673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.915673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447382 (E_RNA) where: Base-Base interactions energy: -415.892 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.290 local terms energy: -147.265940 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -46.874 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: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -553.828744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.828744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.145572 (E_RNA) where: Base-Base interactions energy: -416.305 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -138.362826 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.864848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.864848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114769 (E_RNA) where: Base-Base interactions energy: -439.872 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.032 local terms energy: -172.211681 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -51.644 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: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -601.237308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.309667 (E_RNA) where: Base-Base interactions energy: -435.441 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.023 local terms energy: -166.507639 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -596.113648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.265931 (E_RNA) where: Base-Base interactions energy: -442.237 where: short stacking energy: -172.637 Base-Backbone interact. energy: -0.041 local terms energy: -153.987470 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -600.830717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.380418 (E_RNA) where: Base-Base interactions energy: -443.407 where: short stacking energy: -171.094 Base-Backbone interact. energy: -0.002 local terms energy: -157.971204 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -584.680414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879007 (E_RNA) where: Base-Base interactions energy: -432.860 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.006 local terms energy: -152.013496 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -578.331424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.505577 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.001 local terms energy: -155.984571 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -555.255789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.255789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.470294 (E_RNA) where: Base-Base interactions energy: -409.867 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.219 local terms energy: -145.384553 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -46.762 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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -562.897169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.759669 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.043 local terms energy: -140.782364 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -45.002 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -546.373366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.086716 (E_RNA) where: Base-Base interactions energy: -414.145 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.001 local terms energy: -137.308146 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.367 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -550.083281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.684639 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.770 local terms energy: -138.281819 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -603.179714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.179714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325094 (E_RNA) where: Base-Base interactions energy: -447.241 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.002 local terms energy: -156.081387 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -600.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.867894 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.414 local terms energy: -163.361273 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -583.249951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.249951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.440198 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -171.420 Base-Backbone interact. energy: -0.003 local terms energy: -158.920106 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -595.339352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.339352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583296 (E_RNA) where: Base-Base interactions energy: -432.436 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.001 local terms energy: -163.145811 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -49.870 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -582.064498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.161812 (E_RNA) where: Base-Base interactions energy: -435.403 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.001 local terms energy: -147.125553 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -567.051589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.051589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.240732 (E_RNA) where: Base-Base interactions energy: -424.730 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.008 local terms energy: -142.502657 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -48.202 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: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -557.204389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.204389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707144 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.006 local terms energy: -138.846560 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -557.540684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.540684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.253895 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.528 local terms energy: -145.418813 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -554.728564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.728564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.373213 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.015 local terms energy: -144.529824 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -541.084335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.084335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.811844 (E_RNA) where: Base-Base interactions energy: -400.909 where: short stacking energy: -142.924 Base-Backbone interact. energy: 0.198 local terms energy: -141.100501 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -47.111 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.928488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.928488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.214630 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -172.519 Base-Backbone interact. energy: -0.001 local terms energy: -166.190203 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.248 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: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -606.145880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.145880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.355380 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.001 local terms energy: -170.431057 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -599.912887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.912887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074173 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.028 local terms energy: -166.302489 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -593.056701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.056701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.244292 (E_RNA) where: Base-Base interactions energy: -436.887 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.002 local terms energy: -156.355759 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.383 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: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -587.187162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.187162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.245417 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -170.585 Base-Backbone interact. energy: -0.001 local terms energy: -149.827873 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -575.873941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.196085 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.004 local terms energy: -148.732985 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -570.606349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.606349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.878161 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.005 local terms energy: -146.036837 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -559.967629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083310 (E_RNA) where: Base-Base interactions energy: -414.379 where: short stacking energy: -149.213 Base-Backbone interact. energy: 1.284 local terms energy: -146.988834 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -49.297 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: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -552.187143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.187143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.570110 (E_RNA) where: Base-Base interactions energy: -419.921 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.002 local terms energy: -132.646770 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -541.971678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601486 (E_RNA) where: Base-Base interactions energy: -397.246 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.010 local terms energy: -146.345938 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -49.528 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: 323 Temperature: 0.900000 Total energy: -616.305794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.305794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.646899 (E_RNA) where: Base-Base interactions energy: -446.847 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.002 local terms energy: -169.797344 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -613.032928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.032928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.154586 (E_RNA) where: Base-Base interactions energy: -451.044 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.109224 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -49.502 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: 323 Temperature: 1.000000 Total energy: -596.317007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.317007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.606024 (E_RNA) where: Base-Base interactions energy: -434.233 where: short stacking energy: -165.451 Base-Backbone interact. energy: -0.017 local terms energy: -162.356984 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -583.752360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.752360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086703 (E_RNA) where: Base-Base interactions energy: -435.119 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.472 local terms energy: -149.329886 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -582.289890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.289890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.424457 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.001 local terms energy: -148.182829 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -48.169 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: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -570.564892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.564892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.800463 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.003 local terms energy: -148.722359 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -560.771503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171992 (E_RNA) where: Base-Base interactions energy: -414.839 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.059 local terms energy: -146.273165 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -46.494 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -546.781909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.025011 (E_RNA) where: Base-Base interactions energy: -411.725 where: short stacking energy: -157.573 Base-Backbone interact. energy: -0.589 local terms energy: -134.710870 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -549.013390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.013390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.519123 (E_RNA) where: Base-Base interactions energy: -416.781 where: short stacking energy: -162.644 Base-Backbone interact. energy: 0.094 local terms energy: -132.832159 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -47.925 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -538.104150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.104150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.490368 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -155.612 Base-Backbone interact. energy: -0.008 local terms energy: -133.810180 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -620.940857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.940857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.992305 (E_RNA) where: Base-Base interactions energy: -453.437 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.001 local terms energy: -167.555190 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -49.993 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -596.573485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.573485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.859081 (E_RNA) where: Base-Base interactions energy: -438.148 where: short stacking energy: -171.521 Base-Backbone interact. energy: -0.243 local terms energy: -158.468134 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -48.122 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.426849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.426849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.774149 (E_RNA) where: Base-Base interactions energy: -434.432 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.005 local terms energy: -159.337907 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -52.159 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -584.556381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721238 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.002 local terms energy: -148.983217 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -586.810215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.810215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.383107 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.001 local terms energy: -152.545165 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -50.875 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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -574.304714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453861 (E_RNA) where: Base-Base interactions energy: -424.384 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.006 local terms energy: -150.063945 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -560.640443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501686 (E_RNA) where: Base-Base interactions energy: -415.221 where: short stacking energy: -159.627 Base-Backbone interact. energy: 0.428 local terms energy: -146.708682 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.280 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -545.991476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.991476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307562 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.280 local terms energy: -134.215088 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -554.118745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787366 (E_RNA) where: Base-Base interactions energy: -409.878 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.002 local terms energy: -145.446914 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -548.211464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.529146 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -154.180 Base-Backbone interact. energy: -0.003 local terms energy: -138.982874 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -614.981837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.981837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.171185 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.163 local terms energy: -171.716484 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -51.882 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: 325 Temperature: 0.950000 Total energy: -610.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.359109 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.003 local terms energy: -167.146232 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -602.624503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.624503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926034 (E_RNA) where: Base-Base interactions energy: -432.147 where: short stacking energy: -162.655 Base-Backbone interact. energy: -0.130 local terms energy: -170.648949 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -596.326848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.440507 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.042 local terms energy: -160.036364 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -581.843109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008149 (E_RNA) where: Base-Base interactions energy: -430.818 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.001 local terms energy: -151.537371 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -570.362761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801579 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.577 local terms energy: -146.473265 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.903 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: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -564.929686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.045336 (E_RNA) where: Base-Base interactions energy: -423.144 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.056 local terms energy: -141.844917 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -49.511 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: 325 Temperature: 1.250000 Total energy: -557.645952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.645952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.907837 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.001 local terms energy: -144.751508 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -545.323386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582646 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.024 local terms energy: -135.253099 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -550.066943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.066943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.362323 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.010 local terms energy: -140.598089 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -46.357 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: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -603.098035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.324209 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -165.625 Base-Backbone interact. energy: -0.005 local terms energy: -165.754794 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -605.275400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.275400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.306398 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.292 local terms energy: -162.124872 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -601.348122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913243 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.000 local terms energy: -161.693746 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -50.939 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -591.541138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.541138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.716455 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.000 local terms energy: -161.234365 where: bonds (distance) C4'-P energy: -30.737 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -578.992240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.992240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.216671 (E_RNA) where: Base-Base interactions energy: -432.895 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -146.320889 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -47.779 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -573.171063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.171063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603682 (E_RNA) where: Base-Base interactions energy: -419.022 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.007 local terms energy: -154.845553 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -554.587322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.587322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775901 (E_RNA) where: Base-Base interactions energy: -417.961 where: short stacking energy: -159.002 Base-Backbone interact. energy: -0.026 local terms energy: -136.789547 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -46.130 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -546.477633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.477633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.030779 (E_RNA) where: Base-Base interactions energy: -415.175 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.007 local terms energy: -133.703288 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -548.920037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.920037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.542379 (E_RNA) where: Base-Base interactions energy: -409.087 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.026 local terms energy: -141.429726 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -531.634874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.634874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528176 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.129 local terms energy: -136.528685 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.013793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.013793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.108158 (E_RNA) where: Base-Base interactions energy: -452.336 where: short stacking energy: -171.113 Base-Backbone interact. energy: -0.002 local terms energy: -158.770108 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.453 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: 327 Temperature: 0.950000 Total energy: -606.668764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.668764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831777 (E_RNA) where: Base-Base interactions energy: -442.220 where: short stacking energy: -169.022 Base-Backbone interact. energy: -0.077 local terms energy: -164.535031 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.691078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.691078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744759 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.000 local terms energy: -169.472549 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.666 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: 327 Temperature: 1.050000 Total energy: -588.901780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.076904 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -156.618043 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -570.681157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000379 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.005 local terms energy: -151.793125 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -50.462 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -583.416694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.416694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.612963 (E_RNA) where: Base-Base interactions energy: -422.463 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.000 local terms energy: -161.149662 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -49.318 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: 327 Temperature: 1.200000 Total energy: -558.072434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563006 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.001 local terms energy: -134.833009 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -553.171527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.171527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.136010 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -152.350 Base-Backbone interact. energy: 0.675 local terms energy: -147.119762 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -544.639390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.639390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.075133 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.064 local terms energy: -132.193226 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -46.153 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -526.793359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.793359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.057469 (E_RNA) where: Base-Base interactions energy: -399.031 where: short stacking energy: -144.195 Base-Backbone interact. energy: 0.570 local terms energy: -128.596716 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -617.955505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.955505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.304218 (E_RNA) where: Base-Base interactions energy: -448.295 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.000 local terms energy: -170.009482 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -607.773989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.773989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.297822 (E_RNA) where: Base-Base interactions energy: -451.149 where: short stacking energy: -176.522 Base-Backbone interact. energy: -0.002 local terms energy: -157.146578 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -599.999125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.290825 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -164.310 Base-Backbone interact. energy: -0.002 local terms energy: -168.509213 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -588.105599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.105599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.275414 (E_RNA) where: Base-Base interactions energy: -438.902 where: short stacking energy: -169.303 Base-Backbone interact. energy: -0.042 local terms energy: -149.331438 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.027 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: 328 Temperature: 1.100000 Total energy: -581.020082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.020082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.199634 (E_RNA) where: Base-Base interactions energy: -429.704 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.001 local terms energy: -151.494538 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.852 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -581.752360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.752360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.058920 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.003 local terms energy: -153.672631 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.635 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: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -559.135796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.135796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.472451 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.004 local terms energy: -134.460667 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -556.028647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.604265 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.007 local terms energy: -142.889001 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -556.448023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.448023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.135604 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -154.370 Base-Backbone interact. energy: -0.007 local terms energy: -141.745862 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -49.396 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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -506.693710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.693710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.515640 (E_RNA) where: Base-Base interactions energy: -381.293 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.013 local terms energy: -126.209467 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -40.786 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: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -611.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.768335 (E_RNA) where: Base-Base interactions energy: -442.447 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.000 local terms energy: -169.321096 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -49.895 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -600.491746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189195 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -170.511 Base-Backbone interact. energy: -0.022 local terms energy: -164.225946 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -607.701642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.701642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.028773 (E_RNA) where: Base-Base interactions energy: -443.000 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.001 local terms energy: -165.027982 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -586.696583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.696583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.898965 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.240 local terms energy: -153.612553 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.593 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -588.164458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.164458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.531855 (E_RNA) where: Base-Base interactions energy: -430.338 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.001 local terms energy: -158.192532 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -580.743169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.743169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.895525 (E_RNA) where: Base-Base interactions energy: -421.987 where: short stacking energy: -161.284 Base-Backbone interact. energy: -0.003 local terms energy: -158.905912 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -566.632775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.632775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.706308 (E_RNA) where: Base-Base interactions energy: -418.247 where: short stacking energy: -155.478 Base-Backbone interact. energy: -0.003 local terms energy: -148.456913 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -563.770517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038122 (E_RNA) where: Base-Base interactions energy: -431.343 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.005 local terms energy: -132.689925 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -46.885 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: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -551.564154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.564154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107144 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.002 local terms energy: -139.537991 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -512.089102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.689768 (E_RNA) where: Base-Base interactions energy: -385.305 where: short stacking energy: -141.219 Base-Backbone interact. energy: -0.474 local terms energy: -126.910245 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -615.163184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.163184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.509151 (E_RNA) where: Base-Base interactions energy: -440.832 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.011 local terms energy: -174.666335 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -604.224284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.571593 (E_RNA) where: Base-Base interactions energy: -438.989 where: short stacking energy: -168.762 Base-Backbone interact. energy: -0.001 local terms energy: -165.581491 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -612.392582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.392582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.517328 (E_RNA) where: Base-Base interactions energy: -443.942 where: short stacking energy: -178.420 Base-Backbone interact. energy: -0.645 local terms energy: -167.930237 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -52.231 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: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -588.019026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.796179 (E_RNA) where: Base-Base interactions energy: -435.418 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.122 local terms energy: -153.255802 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -589.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.234274 (E_RNA) where: Base-Base interactions energy: -426.570 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.002 local terms energy: -162.662424 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -575.847144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.847144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964077 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -151.330261 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -47.804 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -551.739568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.739568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.961014 (E_RNA) where: Base-Base interactions energy: -412.298 where: short stacking energy: -152.975 Base-Backbone interact. energy: -0.003 local terms energy: -140.416007 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -558.809146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.809146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184915 (E_RNA) where: Base-Base interactions energy: -412.406 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.003 local terms energy: -146.775853 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -570.434640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.434640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.573022 (E_RNA) where: Base-Base interactions energy: -417.104 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.000 local terms energy: -153.468302 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -49.390 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: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -523.624453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.624453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.269816 (E_RNA) where: Base-Base interactions energy: -401.169 where: short stacking energy: -149.326 Base-Backbone interact. energy: -0.094 local terms energy: -123.006616 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -7.852 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -607.836365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.836365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.940320 (E_RNA) where: Base-Base interactions energy: -448.785 where: short stacking energy: -175.625 Base-Backbone interact. energy: -0.001 local terms energy: -161.219605 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -606.996702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.338242 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.006 local terms energy: -166.132377 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -52.579 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -602.330451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.330451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547654 (E_RNA) where: Base-Base interactions energy: -440.136 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.576 local terms energy: -161.835571 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.544617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.544617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.716453 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.179 local terms energy: -163.375303 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -51.514 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: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -582.058112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.058112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.397795 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -164.479 Base-Backbone interact. energy: -0.042 local terms energy: -150.801759 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -46.837 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: 331 Temperature: 1.150000 Total energy: -565.100460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407291 (E_RNA) where: Base-Base interactions energy: -421.007 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.004 local terms energy: -144.396734 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -46.984 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: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -565.993290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.282251 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.076 local terms energy: -141.524940 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -561.673262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.969874 (E_RNA) where: Base-Base interactions energy: -420.840 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.001 local terms energy: -141.128825 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -550.059964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.059964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294265 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -159.904 Base-Backbone interact. energy: -0.156 local terms energy: -135.510925 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -49.660 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: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -521.148732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.148732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.150369 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.006 local terms energy: -132.011307 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -44.284 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -611.472213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.472213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.568824 (E_RNA) where: Base-Base interactions energy: -451.909 where: short stacking energy: -174.321 Base-Backbone interact. energy: -0.002 local terms energy: -161.881875 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -603.588235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718868 (E_RNA) where: Base-Base interactions energy: -446.387 where: short stacking energy: -169.253 Base-Backbone interact. energy: -0.042 local terms energy: -157.796699 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -601.223177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.653369 (E_RNA) where: Base-Base interactions energy: -437.866 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.012 local terms energy: -163.775592 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -51.440 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -583.069655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.069655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.248494 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.005 local terms energy: -153.224733 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -48.236 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: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -587.431742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631336 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.005 local terms energy: -159.267013 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.805 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: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -561.994788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.349644 (E_RNA) where: Base-Base interactions energy: -424.523 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.047 local terms energy: -137.780011 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -43.551 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -570.955709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.303245 (E_RNA) where: Base-Base interactions energy: -420.413 where: short stacking energy: -160.587 Base-Backbone interact. energy: 0.010 local terms energy: -150.899866 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -560.932392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.932392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.739518 (E_RNA) where: Base-Base interactions energy: -413.492 where: short stacking energy: -158.551 Base-Backbone interact. energy: 0.162 local terms energy: -148.409139 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -48.483 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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -519.699157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.699157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.184123 (E_RNA) where: Base-Base interactions energy: -381.102 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.006 local terms energy: -140.075851 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -41.183 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: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -561.108294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.108294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.808896 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.122 local terms energy: -156.428889 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -609.330646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.330646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390613 (E_RNA) where: Base-Base interactions energy: -448.288 where: short stacking energy: -169.627 Base-Backbone interact. energy: -0.279 local terms energy: -163.179148 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -603.637438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.637438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.891551 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.002 local terms energy: -165.861377 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -606.226004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.226004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827819 (E_RNA) where: Base-Base interactions energy: -443.582 where: short stacking energy: -173.171 Base-Backbone interact. energy: -0.001 local terms energy: -163.245432 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -585.965718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.965718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.093489 (E_RNA) where: Base-Base interactions energy: -431.793 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.455 local terms energy: -153.845614 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -48.986 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: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -582.503409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.767489 (E_RNA) where: Base-Base interactions energy: -436.078 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.020 local terms energy: -146.669099 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -568.915869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.573321 (E_RNA) where: Base-Base interactions energy: -415.454 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.123 local terms energy: -155.742679 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -566.642606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.642606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.118742 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.003 local terms energy: -154.435196 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.022 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: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -569.680389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.314161 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -157.361 Base-Backbone interact. energy: -0.171 local terms energy: -150.622258 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -516.164669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.164669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.396816 (E_RNA) where: Base-Base interactions energy: -385.323 where: short stacking energy: -140.928 Base-Backbone interact. energy: -0.001 local terms energy: -131.072835 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -540.163206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.163206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021189 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.001 local terms energy: -139.064657 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -610.912723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.235554 (E_RNA) where: Base-Base interactions energy: -446.527 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.004 local terms energy: -164.704941 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.639 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: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -605.143817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.143817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.308312 (E_RNA) where: Base-Base interactions energy: -436.800 where: short stacking energy: -171.940 Base-Backbone interact. energy: -0.001 local terms energy: -168.709797 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -595.888162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.029794 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.257 local terms energy: -157.373043 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -589.885799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.885799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.086849 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -169.125 Base-Backbone interact. energy: -0.331 local terms energy: -149.753756 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.029 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: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -585.821043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.821043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280076 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.251 local terms energy: -164.802248 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.815 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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -569.226000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609932 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.074 local terms energy: -151.024914 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -568.289240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.289240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399883 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.321 local terms energy: -143.191122 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -559.576287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.832525 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.632 local terms energy: -150.103740 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -49.245 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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -521.566359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.566359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.385503 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.579 local terms energy: -135.320780 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -43.234 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -546.258392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.942053 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -153.089 Base-Backbone interact. energy: -0.006 local terms energy: -143.981209 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.235243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.235243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.443605 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -174.424 Base-Backbone interact. energy: -0.001 local terms energy: -161.971385 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.770 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: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -603.994787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.994787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129768 (E_RNA) where: Base-Base interactions energy: -442.839 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.005 local terms energy: -161.524603 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -591.286165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.588575 (E_RNA) where: Base-Base interactions energy: -436.419 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -155.169136 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -50.136 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -589.087871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.087871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.348443 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.001 local terms energy: -160.065070 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.219480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.219480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.410161 (E_RNA) where: Base-Base interactions energy: -435.341 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.000 local terms energy: -154.068641 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -51.308 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -575.116333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.116333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.526694 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.092 local terms energy: -149.316371 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.890 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: 335 Temperature: 1.200000 Total energy: -566.378375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.378375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574020 (E_RNA) where: Base-Base interactions energy: -421.953 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.010 local terms energy: -144.610594 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -541.159552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.159552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.244412 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.010 local terms energy: -134.631212 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -45.533 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -537.792107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.385754 (E_RNA) where: Base-Base interactions energy: -398.718 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.280 local terms energy: -139.387200 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -533.572829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.572829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.456682 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.280 local terms energy: -130.945612 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -610.858480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.858480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910594 (E_RNA) where: Base-Base interactions energy: -452.652 where: short stacking energy: -175.182 Base-Backbone interact. energy: -0.005 local terms energy: -158.253444 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.809 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -603.893616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.893616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.247162 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.156 local terms energy: -169.065922 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -589.423409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.423409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.541653 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.290 local terms energy: -156.389855 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -598.337672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.893776 (E_RNA) where: Base-Base interactions energy: -433.369 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.156 local terms energy: -165.368332 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -583.439852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.439852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.774566 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.001 local terms energy: -156.979094 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.746 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -579.005353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.158411 (E_RNA) where: Base-Base interactions energy: -425.369 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.001 local terms energy: -153.789073 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.268 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -527.918635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.918635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.718188 (E_RNA) where: Base-Base interactions energy: -402.665 where: short stacking energy: -150.745 Base-Backbone interact. energy: -0.155 local terms energy: -125.897907 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -542.401380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.910666 (E_RNA) where: Base-Base interactions energy: -419.479 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.070 local terms energy: -123.361653 where: bonds (distance) C4'-P energy: -12.221 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -570.665203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.665203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.013447 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -159.197 Base-Backbone interact. energy: -0.001 local terms energy: -146.686288 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -531.438528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.438528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.777976 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.005 local terms energy: -132.829969 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -45.807 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -604.301568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.301568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.402178 (E_RNA) where: Base-Base interactions energy: -436.990 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.000 local terms energy: -167.411371 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -600.043419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.043419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.277269 (E_RNA) where: Base-Base interactions energy: -432.233 where: short stacking energy: -164.297 Base-Backbone interact. energy: 0.432 local terms energy: -168.476813 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -33.786 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.360 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: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -595.639155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.639155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.741870 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -171.430 Base-Backbone interact. energy: -0.046 local terms energy: -159.348404 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -592.951230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228206 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.281 local terms energy: -160.090284 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -589.174612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.688475 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.012 local terms energy: -163.911229 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -566.892809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.892809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.132604 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.002 local terms energy: -145.675608 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.384 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: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -528.455002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.455002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.997638 (E_RNA) where: Base-Base interactions energy: -400.828 where: short stacking energy: -154.200 Base-Backbone interact. energy: -0.017 local terms energy: -128.152537 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -548.696214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.696214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.870584 (E_RNA) where: Base-Base interactions energy: -410.374 where: short stacking energy: -151.381 Base-Backbone interact. energy: -0.005 local terms energy: -138.492147 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -46.156 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: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -555.222987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.222987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422886 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.001 local terms energy: -141.781695 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.343 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -544.387145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.773998 (E_RNA) where: Base-Base interactions energy: -410.805 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.002 local terms energy: -135.194560 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -608.535670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.535670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.637875 (E_RNA) where: Base-Base interactions energy: -449.161 where: short stacking energy: -173.909 Base-Backbone interact. energy: -0.157 local terms energy: -159.319153 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.157 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: 338 Temperature: 0.950000 Total energy: -595.405848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.405848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.164688 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.001 local terms energy: -158.418470 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.927 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: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -593.150774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.150774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.305052 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.043 local terms energy: -164.106628 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -596.166420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.166420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.581345 (E_RNA) where: Base-Base interactions energy: -430.969 where: short stacking energy: -165.499 Base-Backbone interact. energy: -0.577 local terms energy: -165.035911 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -578.082688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.082688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323255 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.031 local terms energy: -141.338567 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -575.358477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.358477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.521967 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.041 local terms energy: -148.322333 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -50.520 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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -562.241820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.241820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539774 (E_RNA) where: Base-Base interactions energy: -415.417 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.009 local terms energy: -147.113608 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -521.720610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.720610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.446532 (E_RNA) where: Base-Base interactions energy: -396.417 where: short stacking energy: -143.884 Base-Backbone interact. energy: -0.005 local terms energy: -126.024586 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -539.361047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.361047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.159851 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -156.608 Base-Backbone interact. energy: 0.209 local terms energy: -126.363513 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -540.732654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316860 (E_RNA) where: Base-Base interactions energy: -409.425 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.212 local terms energy: -131.679313 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.349 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: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -613.279034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.279034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.342451 (E_RNA) where: Base-Base interactions energy: -453.953 where: short stacking energy: -174.548 Base-Backbone interact. energy: -0.024 local terms energy: -159.366017 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.131 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -610.954022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.954022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.288797 (E_RNA) where: Base-Base interactions energy: -443.379 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.000 local terms energy: -170.721881 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -52.831 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -602.546141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.546141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.639409 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.043 local terms energy: -160.471465 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -584.861754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.279727 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.005 local terms energy: -148.056409 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -572.380667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.380667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.015021 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.010 local terms energy: -146.580670 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -573.117561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.117561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532937 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -148.036549 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -48.404 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -573.474050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031633 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.008 local terms energy: -151.125692 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -557.840503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.840503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107157 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.010 local terms energy: -133.977611 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -500.183339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.183339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.031888 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -137.600 Base-Backbone interact. energy: -0.194 local terms energy: -121.123227 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -553.190837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.399734 (E_RNA) where: Base-Base interactions energy: -408.834 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.296 local terms energy: -144.269024 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -607.423173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.423173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.579392 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.165 local terms energy: -165.710421 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -53.418 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -607.353532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.608471 (E_RNA) where: Base-Base interactions energy: -442.916 where: short stacking energy: -170.002 Base-Backbone interact. energy: -0.574 local terms energy: -164.117718 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -48.132 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -599.889762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.889762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.056930 (E_RNA) where: Base-Base interactions energy: -444.541 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.002 local terms energy: -155.514452 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -49.163 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -589.611016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.088342 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -159.352 Base-Backbone interact. energy: -0.239 local terms energy: -165.115215 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -51.091 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -563.458503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.458503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270575 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.035 local terms energy: -140.598631 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -563.492629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.685742 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.164 local terms energy: -142.823331 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -544.466185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.466185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.980792 (E_RNA) where: Base-Base interactions energy: -405.081 where: short stacking energy: -151.086 Base-Backbone interact. energy: 0.077 local terms energy: -139.976350 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -551.209993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.209993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908635 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.243 local terms energy: -144.993631 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -48.399 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: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -566.460784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.049714 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -170.178 Base-Backbone interact. energy: -0.008 local terms energy: -140.993053 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -501.687770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.687770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.420726 (E_RNA) where: Base-Base interactions energy: -383.704 where: short stacking energy: -143.283 Base-Backbone interact. energy: -0.052 local terms energy: -119.896130 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -619.315945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.315945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.658513 (E_RNA) where: Base-Base interactions energy: -446.421 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.003 local terms energy: -173.899221 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -52.373 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -608.923254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.923254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.187604 (E_RNA) where: Base-Base interactions energy: -433.855 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.000 local terms energy: -175.332885 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -593.481739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.481739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.633372 (E_RNA) where: Base-Base interactions energy: -434.959 where: short stacking energy: -171.915 Base-Backbone interact. energy: -0.007 local terms energy: -158.741572 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.693097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.693097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.152213 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -159.916 Base-Backbone interact. energy: -1.260 local terms energy: -161.137041 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.359 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: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -574.011614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207817 (E_RNA) where: Base-Base interactions energy: -413.880 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.496 local terms energy: -159.831310 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -561.558537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.558537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921522 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -159.719 Base-Backbone interact. energy: -0.170 local terms energy: -139.109099 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -528.946696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.946696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.301309 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -146.522 Base-Backbone interact. energy: -0.196 local terms energy: -133.700227 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -41.888 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -559.906488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.906488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.625174 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.003 local terms energy: -136.722710 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -47.285 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: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -556.616590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.616590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.688551 (E_RNA) where: Base-Base interactions energy: -414.532 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.001 local terms energy: -142.155030 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -507.986563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.986563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.416445 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.017 local terms energy: -124.906723 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -606.936593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.936593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109238 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -170.899 Base-Backbone interact. energy: -0.007 local terms energy: -167.132824 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -601.299896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.299896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557679 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.002 local terms energy: -158.408230 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -46.778 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: 342 Temperature: 1.000000 Total energy: -602.602765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.602765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.770092 (E_RNA) where: Base-Base interactions energy: -437.414 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.006 local terms energy: -165.350262 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -51.675 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: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -589.514703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.514703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.803758 (E_RNA) where: Base-Base interactions energy: -434.358 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.002 local terms energy: -156.822135 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -558.002435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.002435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.327318 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.284 local terms energy: -138.841378 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -561.729388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286177 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.003 local terms energy: -147.763327 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.692 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: 342 Temperature: 1.200000 Total energy: -555.716063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.716063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.363669 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -148.005 Base-Backbone interact. energy: 1.060 local terms energy: -153.598711 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -533.827141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.827141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.729544 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.165 local terms energy: -135.193056 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -496.406721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.406721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040719 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -133.621 Base-Backbone interact. energy: 2.408 local terms energy: -137.084003 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -38.804 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -561.191011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.191011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.416103 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.001 local terms energy: -152.831902 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -610.818715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.818715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.485552 (E_RNA) where: Base-Base interactions energy: -440.836 where: short stacking energy: -173.935 Base-Backbone interact. energy: -0.157 local terms energy: -170.492163 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -606.330691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.330691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.643146 (E_RNA) where: Base-Base interactions energy: -443.873 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.004 local terms energy: -162.766377 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -51.262 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.084987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.084987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.228081 (E_RNA) where: Base-Base interactions energy: -437.716 where: short stacking energy: -165.938 Base-Backbone interact. energy: -0.611 local terms energy: -159.901527 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -565.421740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.279211 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -158.546 Base-Backbone interact. energy: 1.293 local terms energy: -153.727765 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -578.090131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.090131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494035 (E_RNA) where: Base-Base interactions energy: -432.169 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.002 local terms energy: -148.223560 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -575.720594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.720594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.902914 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.006 local terms energy: -141.922215 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -51.451 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: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -560.878152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.878152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714797 (E_RNA) where: Base-Base interactions energy: -404.891 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.009 local terms energy: -156.814830 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.370 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -507.957383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.957383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.703238 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -144.091 Base-Backbone interact. energy: 0.460 local terms energy: -127.240732 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -35.970 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: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -529.720571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160351 (E_RNA) where: Base-Base interactions energy: -388.744 where: short stacking energy: -148.260 Base-Backbone interact. energy: -0.741 local terms energy: -141.419768 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -42.060 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -548.200726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372162 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.007 local terms energy: -141.969057 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -610.384172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.384172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.633203 (E_RNA) where: Base-Base interactions energy: -447.791 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.003 local terms energy: -162.839815 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -51.608 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -605.175308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.175308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.673152 (E_RNA) where: Base-Base interactions energy: -448.557 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.001 local terms energy: -157.115641 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -578.414819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884588 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.026 local terms energy: -161.710828 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -28.277 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -586.064199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.064199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.486012 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.004 local terms energy: -161.786692 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -47.128 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -580.377727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.377727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.623932 (E_RNA) where: Base-Base interactions energy: -432.133 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.402 local terms energy: -148.088257 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -583.799214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.799214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.584989 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.001 local terms energy: -147.578037 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -565.954909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.176983 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -156.494 Base-Backbone interact. energy: 0.111 local terms energy: -157.576869 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -47.094 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -500.365606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.365606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.044954 (E_RNA) where: Base-Base interactions energy: -378.698 where: short stacking energy: -133.461 Base-Backbone interact. energy: -0.360 local terms energy: -121.986635 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -562.640231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.640231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939848 (E_RNA) where: Base-Base interactions energy: -416.707 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.001 local terms energy: -146.231959 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -513.386557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.386557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.515693 (E_RNA) where: Base-Base interactions energy: -407.437 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.119 local terms energy: -107.069100 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -618.874832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.874832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.182978 (E_RNA) where: Base-Base interactions energy: -448.640 where: short stacking energy: -175.327 Base-Backbone interact. energy: -0.001 local terms energy: -170.542448 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -52.779 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: 345 Temperature: 0.950000 Total energy: -605.087148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.087148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.260658 (E_RNA) where: Base-Base interactions energy: -446.502 where: short stacking energy: -174.386 Base-Backbone interact. energy: -0.000 local terms energy: -158.758060 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -50.446 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: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -579.123752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.359555 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.006 local terms energy: -149.155131 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -597.733272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.733272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.985895 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.002 local terms energy: -169.013326 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -585.074760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.704272 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.009 local terms energy: -160.003893 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -582.946217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.946217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.211203 (E_RNA) where: Base-Base interactions energy: -428.198 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.212 local terms energy: -154.801984 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -558.478533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.775989 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.001 local terms energy: -141.771711 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -564.282737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.750636 (E_RNA) where: Base-Base interactions energy: -422.017 where: short stacking energy: -163.068 Base-Backbone interact. energy: -0.042 local terms energy: -142.691819 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -51.149 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -490.819423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.819423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.728047 (E_RNA) where: Base-Base interactions energy: -373.198 where: short stacking energy: -139.796 Base-Backbone interact. energy: 0.477 local terms energy: -119.006673 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -497.480238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.480238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.528580 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -138.245 Base-Backbone interact. energy: -0.060 local terms energy: -125.051677 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -611.814248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.814248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.947083 (E_RNA) where: Base-Base interactions energy: -441.062 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.001 local terms energy: -170.883375 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.133 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: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -601.986254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369027 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -162.075 Base-Backbone interact. energy: -0.002 local terms energy: -164.780266 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -597.050423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.278619 (E_RNA) where: Base-Base interactions energy: -437.889 where: short stacking energy: -170.749 Base-Backbone interact. energy: -0.002 local terms energy: -159.415798 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -575.913323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289751 (E_RNA) where: Base-Base interactions energy: -425.128 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.010 local terms energy: -151.151607 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.169 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: 346 Temperature: 1.100000 Total energy: -587.022839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.225164 (E_RNA) where: Base-Base interactions energy: -428.930 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.961808 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -51.464 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -569.955340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000861 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.029 local terms energy: -140.877827 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -45.670 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: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -567.905514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.905514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407165 (E_RNA) where: Base-Base interactions energy: -428.611 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.281 local terms energy: -139.515965 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -557.958545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.958545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.665149 (E_RNA) where: Base-Base interactions energy: -419.177 where: short stacking energy: -159.948 Base-Backbone interact. energy: 0.675 local terms energy: -140.162673 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -48.616 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -499.076875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.076875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.885663 (E_RNA) where: Base-Base interactions energy: -370.681 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.010 local terms energy: -130.812440 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -487.741826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.741826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.731931 (E_RNA) where: Base-Base interactions energy: -363.853 where: short stacking energy: -131.272 Base-Backbone interact. energy: 0.906 local terms energy: -126.785056 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -615.727385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.727385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.938931 (E_RNA) where: Base-Base interactions energy: -447.205 where: short stacking energy: -173.487 Base-Backbone interact. energy: -0.451 local terms energy: -168.283369 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -603.653364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.653364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.766752 (E_RNA) where: Base-Base interactions energy: -437.198 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.001 local terms energy: -166.568266 where: bonds (distance) C4'-P energy: -31.906 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.483 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -606.821279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372855 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -168.888121 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -596.235708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.235708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.422545 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.211 local terms energy: -164.650222 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.758 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -566.377838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.377838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.555832 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.011 local terms energy: -139.360775 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -571.432179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.830590 (E_RNA) where: Base-Base interactions energy: -427.366 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.239 local terms energy: -144.225666 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -574.491571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.491571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.631869 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.006 local terms energy: -162.722869 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -566.251184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.033841 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -162.190 Base-Backbone interact. energy: -0.000 local terms energy: -143.554600 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -485.334982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.334982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.701560 (E_RNA) where: Base-Base interactions energy: -358.460 where: short stacking energy: -135.361 Base-Backbone interact. energy: -0.011 local terms energy: -133.230463 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 6.367 (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: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -482.724279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.724279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.999256 (E_RNA) where: Base-Base interactions energy: -365.311 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.005 local terms energy: -119.075517 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -613.651196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.651196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.992960 (E_RNA) where: Base-Base interactions energy: -445.822 where: short stacking energy: -171.159 Base-Backbone interact. energy: -0.000 local terms energy: -168.170494 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -603.851972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.926604 (E_RNA) where: Base-Base interactions energy: -443.210 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.004 local terms energy: -160.712179 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.414 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: 348 Temperature: 1.000000 Total energy: -596.073521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.073521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.272011 (E_RNA) where: Base-Base interactions energy: -441.469 where: short stacking energy: -172.068 Base-Backbone interact. energy: -0.001 local terms energy: -155.099200 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -590.454213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.454213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801065 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.000 local terms energy: -157.782954 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -589.086238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.086238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441014 (E_RNA) where: Base-Base interactions energy: -435.308 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.280 local terms energy: -153.853289 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -557.099469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.099469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535681 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.000 local terms energy: -139.636363 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -46.056 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: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -572.999460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.999460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546075 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.002 local terms energy: -156.076795 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -556.450148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.329355 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.042 local terms energy: -145.430998 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -511.370432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.370432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.575370 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -140.752 Base-Backbone interact. energy: -0.159 local terms energy: -139.629520 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -462.769474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.769474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.299185 (E_RNA) where: Base-Base interactions energy: -357.789 where: short stacking energy: -127.756 Base-Backbone interact. energy: -0.531 local terms energy: -110.308697 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -37.833 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -614.778018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.778018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.026273 (E_RNA) where: Base-Base interactions energy: -450.112 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.000 local terms energy: -165.002185 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -596.784120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.784120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.286156 (E_RNA) where: Base-Base interactions energy: -441.450 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.002 local terms energy: -155.834580 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -600.423046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.423046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.437871 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.042 local terms energy: -164.550301 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -596.346374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.346374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.583107 (E_RNA) where: Base-Base interactions energy: -441.166 where: short stacking energy: -174.799 Base-Backbone interact. energy: -0.041 local terms energy: -155.375683 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.406 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: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -589.913114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.913114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018669 (E_RNA) where: Base-Base interactions energy: -430.562 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.004 local terms energy: -159.453409 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -51.851 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -582.037526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.507631 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.001 local terms energy: -153.377056 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -556.228078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.228078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.897643 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.395 local terms energy: -140.216480 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -556.727907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.727907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.238503 (E_RNA) where: Base-Base interactions energy: -414.323 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.001 local terms energy: -142.913717 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -519.750795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.750795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.888444 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.054 local terms energy: -142.078790 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -475.414343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.414343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.435083 (E_RNA) where: Base-Base interactions energy: -365.244 where: short stacking energy: -130.294 Base-Backbone interact. energy: -0.074 local terms energy: -119.171855 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 9.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -607.635246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.635246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.760134 (E_RNA) where: Base-Base interactions energy: -443.125 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.000 local terms energy: -164.634389 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -598.039080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.039080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128430 (E_RNA) where: Base-Base interactions energy: -441.250 where: short stacking energy: -172.792 Base-Backbone interact. energy: -0.041 local terms energy: -156.836866 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -47.709 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -593.215751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.215751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729625 (E_RNA) where: Base-Base interactions energy: -435.853 where: short stacking energy: -166.789 Base-Backbone interact. energy: 0.504 local terms energy: -158.445607 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -590.030760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.030760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.349298 (E_RNA) where: Base-Base interactions energy: -435.166 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.478 local terms energy: -154.864130 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -570.946455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.424845 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.009 local terms energy: -146.832343 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.152 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -570.444480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.444480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674193 (E_RNA) where: Base-Base interactions energy: -421.492 where: short stacking energy: -159.989 Base-Backbone interact. energy: -0.000 local terms energy: -149.181824 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -569.655344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.246163 (E_RNA) where: Base-Base interactions energy: -430.709 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.001 local terms energy: -139.535981 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -553.944921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583752 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.248 local terms energy: -133.627352 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -480.324492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.324492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.463841 (E_RNA) where: Base-Base interactions energy: -358.399 where: short stacking energy: -128.612 Base-Backbone interact. energy: -0.631 local terms energy: -123.433956 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -38.668 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: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -511.914074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.914074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.841783 (E_RNA) where: Base-Base interactions energy: -375.598 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.013 local terms energy: -140.231009 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 3.928 (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: 351 Temperature: 0.900000 Total energy: -605.516840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788010 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -172.832 Base-Backbone interact. energy: -0.290 local terms energy: -161.564183 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -51.210 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: 4 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -604.854282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.854282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.214251 (E_RNA) where: Base-Base interactions energy: -443.399 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.580 local terms energy: -161.235354 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -597.306439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.443399 (E_RNA) where: Base-Base interactions energy: -434.128 where: short stacking energy: -169.997 Base-Backbone interact. energy: -0.156 local terms energy: -163.158872 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -49.282 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: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -584.781063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.781063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.298269 (E_RNA) where: Base-Base interactions energy: -438.962 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.316 local terms energy: -146.020581 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -44.157 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -584.236779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.236779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.362633 (E_RNA) where: Base-Base interactions energy: -424.468 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.000 local terms energy: -160.101302 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -564.235927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.235927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854107 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -157.375 Base-Backbone interact. energy: 0.048 local terms energy: -151.092942 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -49.666 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: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -574.166322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.166322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.334684 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.004 local terms energy: -147.827068 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -556.179131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.179131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.487134 (E_RNA) where: Base-Base interactions energy: -410.557 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.002 local terms energy: -145.928356 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -48.326 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: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -503.393125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.393125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.115981 (E_RNA) where: Base-Base interactions energy: -389.486 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.142 local terms energy: -115.488348 where: bonds (distance) C4'-P energy: -10.002 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -504.374738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.374738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.815954 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.030 local terms energy: -122.395784 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -608.483488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.483488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.570501 (E_RNA) where: Base-Base interactions energy: -442.848 where: short stacking energy: -172.133 Base-Backbone interact. energy: -0.002 local terms energy: -165.720463 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -599.978850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.978850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388494 (E_RNA) where: Base-Base interactions energy: -437.688 where: short stacking energy: -169.325 Base-Backbone interact. energy: -0.041 local terms energy: -162.659022 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -51.207 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: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -589.442510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.442510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.141195 (E_RNA) where: Base-Base interactions energy: -431.787 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.012 local terms energy: -158.654889 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -604.297324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.297324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.509138 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.281 local terms energy: -164.268089 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -594.261221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.261221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.444117 (E_RNA) where: Base-Base interactions energy: -436.566 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.000 local terms energy: -157.877307 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -584.473048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.473048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.658676 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.002 local terms energy: -152.855157 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -558.109538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338957 (E_RNA) where: Base-Base interactions energy: -421.557 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.545 local terms energy: -136.237473 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -557.515730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.515730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128161 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -165.025 Base-Backbone interact. energy: -0.045 local terms energy: -141.119669 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -547.604853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.604853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.091524 (E_RNA) where: Base-Base interactions energy: -405.203 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.001 local terms energy: -143.395128 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -493.560767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.560767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.750755 (E_RNA) where: Base-Base interactions energy: -377.760 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.340 local terms energy: -117.650709 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -600.902269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.902269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.359370 (E_RNA) where: Base-Base interactions energy: -440.682 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.632 local terms energy: -160.046014 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -591.163693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.163693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.736434 (E_RNA) where: Base-Base interactions energy: -432.403 where: short stacking energy: -163.542 Base-Backbone interact. energy: -0.166 local terms energy: -159.425725 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -598.467060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.467060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.799797 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.314 local terms energy: -158.113446 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -589.870965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.870965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207272 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.000 local terms energy: -156.887157 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.837 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: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -586.690972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.690972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845504 (E_RNA) where: Base-Base interactions energy: -431.930 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.372 local terms energy: -154.543791 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -49.973 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: 353 Temperature: 1.150000 Total energy: -568.367294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.367294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.786485 (E_RNA) where: Base-Base interactions energy: -431.511 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -137.274299 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -575.968924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178845 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.008 local terms energy: -157.907524 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.291 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -552.407187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.407187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084530 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.003 local terms energy: -137.615798 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -545.065127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419324 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.341 local terms energy: -141.873752 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -486.607874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.607874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.258574 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.032 local terms energy: -130.225135 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -606.755488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.755488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.115908 (E_RNA) where: Base-Base interactions energy: -445.891 where: short stacking energy: -171.467 Base-Backbone interact. energy: -0.002 local terms energy: -161.478767 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -599.832596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.832596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035079 (E_RNA) where: Base-Base interactions energy: -445.394 where: short stacking energy: -169.563 Base-Backbone interact. energy: 0.522 local terms energy: -155.163620 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -599.492157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.492157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.695449 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.001 local terms energy: -156.949201 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -593.231691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.231691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.686076 (E_RNA) where: Base-Base interactions energy: -430.261 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.120 local terms energy: -163.305106 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -49.435 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: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -588.815767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.965995 (E_RNA) where: Base-Base interactions energy: -433.471 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.000 local terms energy: -155.494926 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -577.460639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.460639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.725616 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -165.874 Base-Backbone interact. energy: -0.003 local terms energy: -143.629616 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -569.519411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655534 (E_RNA) where: Base-Base interactions energy: -428.577 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.170 local terms energy: -141.056035 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -560.214988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.214988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.403110 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.211 local terms energy: -145.042184 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.553 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: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -468.468907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.468907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.378437 (E_RNA) where: Base-Base interactions energy: -359.463 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.051 local terms energy: -113.864708 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -542.348607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.768622 (E_RNA) where: Base-Base interactions energy: -411.346 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.004 local terms energy: -131.419331 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -597.434409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.434409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.713980 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -165.936423 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -29.237 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -599.632058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.632058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.893555 (E_RNA) where: Base-Base interactions energy: -434.718 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.216 local terms energy: -164.959460 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -587.122788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.683271 (E_RNA) where: Base-Base interactions energy: -429.848 where: short stacking energy: -159.529 Base-Backbone interact. energy: -0.665 local terms energy: -158.166743 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -44.585 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -596.799661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.799661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.203483 (E_RNA) where: Base-Base interactions energy: -431.172 where: short stacking energy: -169.476 Base-Backbone interact. energy: -0.003 local terms energy: -166.029266 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -49.234 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: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -590.175668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.175668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.457891 (E_RNA) where: Base-Base interactions energy: -430.450 where: short stacking energy: -161.764 Base-Backbone interact. energy: -0.041 local terms energy: -159.966847 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -570.593676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731266 (E_RNA) where: Base-Base interactions energy: -427.106 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.000 local terms energy: -143.624497 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -47.602 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: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -574.016367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.016367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.341138 (E_RNA) where: Base-Base interactions energy: -430.391 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.007 local terms energy: -143.943464 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -547.116041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.364204 (E_RNA) where: Base-Base interactions energy: -412.289 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.021 local terms energy: -135.054298 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -490.541228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.541228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.276294 (E_RNA) where: Base-Base interactions energy: -365.322 where: short stacking energy: -130.465 Base-Backbone interact. energy: -0.745 local terms energy: -126.209326 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -539.633965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.633965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.156690 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.002 local terms energy: -128.870297 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -621.170507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.170507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.211875 (E_RNA) where: Base-Base interactions energy: -450.380 where: short stacking energy: -175.277 Base-Backbone interact. energy: -0.001 local terms energy: -170.831128 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -602.296110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.296110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.506450 (E_RNA) where: Base-Base interactions energy: -440.413 where: short stacking energy: -169.562 Base-Backbone interact. energy: -0.328 local terms energy: -161.764845 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -596.755912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.755912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.017933 (E_RNA) where: Base-Base interactions energy: -443.226 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.007 local terms energy: -153.785326 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -591.516507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.516507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.993419 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.290 local terms energy: -157.584946 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -587.400735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.400735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700694 (E_RNA) where: Base-Base interactions energy: -423.627 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.010 local terms energy: -164.063386 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.580 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -572.240514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486282 (E_RNA) where: Base-Base interactions energy: -424.415 where: short stacking energy: -163.389 Base-Backbone interact. energy: -0.003 local terms energy: -148.068920 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.244 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: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -565.457015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.457015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908205 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.001 local terms energy: -137.771172 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -574.401707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.401707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.712725 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.042 local terms energy: -153.609990 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -50.501 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: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -543.917416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.917416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.563934 (E_RNA) where: Base-Base interactions energy: -413.493 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.002 local terms energy: -131.068741 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -47.857 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -480.019620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.019620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.955366 (E_RNA) where: Base-Base interactions energy: -361.086 where: short stacking energy: -134.897 Base-Backbone interact. energy: -0.115 local terms energy: -122.754320 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 3.936 (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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -614.370026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.370026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.528410 (E_RNA) where: Base-Base interactions energy: -448.026 where: short stacking energy: -176.742 Base-Backbone interact. energy: -0.156 local terms energy: -166.345904 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -52.122 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: 357 Temperature: 0.950000 Total energy: -599.773005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.773005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.907587 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -167.007 Base-Backbone interact. energy: -0.001 local terms energy: -157.435094 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -50.193 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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -597.769448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.769448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916990 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -167.079 Base-Backbone interact. energy: 0.594 local terms energy: -160.028495 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -591.732848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.732848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.815569 (E_RNA) where: Base-Base interactions energy: -431.477 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.001 local terms energy: -160.338247 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.930482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.996008 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.002 local terms energy: -164.073809 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.904 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: 357 Temperature: 1.150000 Total energy: -578.862953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.272405 (E_RNA) where: Base-Base interactions energy: -435.811 where: short stacking energy: -166.985 Base-Backbone interact. energy: -0.001 local terms energy: -143.459962 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -563.391938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.583414 (E_RNA) where: Base-Base interactions energy: -408.911 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.001 local terms energy: -154.671550 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -558.866789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.866789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976021 (E_RNA) where: Base-Base interactions energy: -418.849 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.577 local terms energy: -139.550566 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -45.851 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: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -557.916498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.916498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247426 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.002 local terms energy: -138.688253 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -49.701 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: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -486.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.943766 (E_RNA) where: Base-Base interactions energy: -369.876 where: short stacking energy: -135.999 Base-Backbone interact. energy: -0.030 local terms energy: -119.038433 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 1.966 (S_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: 358 Temperature: 0.900000 Total energy: -613.731943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.731943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818366 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -166.541 Base-Backbone interact. energy: -0.361 local terms energy: -167.461394 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -599.979819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.189315 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.291 local terms energy: -162.985899 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.054 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: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -604.999179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.999179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.373868 (E_RNA) where: Base-Base interactions energy: -441.697 where: short stacking energy: -170.677 Base-Backbone interact. energy: -0.122 local terms energy: -163.554915 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -578.892543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.892543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145438 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -167.074 Base-Backbone interact. energy: 0.144 local terms energy: -146.609755 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.333 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: 358 Temperature: 1.100000 Total energy: -590.196142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.196142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.639618 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.003 local terms energy: -159.891235 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -577.196549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.196549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.323258 (E_RNA) where: Base-Base interactions energy: -426.942 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.239 local terms energy: -150.142041 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -568.264644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.264644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.615160 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.004 local terms energy: -138.180967 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -564.855922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.855922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.104486 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.009 local terms energy: -140.398650 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -560.268435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.268435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605657 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.289 local terms energy: -149.447590 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -46.850 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: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -485.453386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.659902 (E_RNA) where: Base-Base interactions energy: -359.081 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.107 local terms energy: -130.471951 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -613.030090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.030090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.588097 (E_RNA) where: Base-Base interactions energy: -449.143 where: short stacking energy: -178.021 Base-Backbone interact. energy: -0.001 local terms energy: -164.444387 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -603.931168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.931168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.243780 (E_RNA) where: Base-Base interactions energy: -447.055 where: short stacking energy: -170.053 Base-Backbone interact. energy: -0.218 local terms energy: -157.273051 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.918022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.918022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116842 (E_RNA) where: Base-Base interactions energy: -436.634 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.008 local terms energy: -160.474918 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.774 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -582.406615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.936548 (E_RNA) where: Base-Base interactions energy: -431.831 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.580 local terms energy: -150.526054 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -581.399455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.399455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.902376 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.031 local terms energy: -157.630774 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -47.639 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: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -574.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.920268 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -164.771 Base-Backbone interact. energy: -0.001 local terms energy: -147.869434 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -571.760855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.396332 (E_RNA) where: Base-Base interactions energy: -419.782 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.000 local terms energy: -152.613612 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -50.627 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: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -552.641476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.641476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.550764 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.330 local terms energy: -143.739964 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -42.603 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: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -559.223818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.223818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839166 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.580 local terms energy: -152.175693 where: bonds (distance) C4'-P energy: -31.911 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.460 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: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -481.103420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.103420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235517 (E_RNA) where: Base-Base interactions energy: -371.567 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.059 local terms energy: -110.609461 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -38.443 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: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -606.613504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.613504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.830599 (E_RNA) where: Base-Base interactions energy: -442.555 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.005 local terms energy: -167.033928 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -602.778026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.778026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.139910 (E_RNA) where: Base-Base interactions energy: -435.205 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.002 local terms energy: -167.933327 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -599.867069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.867069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.029171 (E_RNA) where: Base-Base interactions energy: -441.407 where: short stacking energy: -165.088 Base-Backbone interact. energy: -0.002 local terms energy: -158.619870 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -587.668528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.946059 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.313 local terms energy: -151.731278 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -589.727117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.868727 (E_RNA) where: Base-Base interactions energy: -439.996 where: short stacking energy: -165.140 Base-Backbone interact. energy: 1.470 local terms energy: -151.342452 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -577.824021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.824021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.072921 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.278 local terms energy: -154.915441 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -580.062590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.062590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.544043 (E_RNA) where: Base-Base interactions energy: -428.444 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.122 local terms energy: -151.978421 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -563.507745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.507745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.855339 (E_RNA) where: Base-Base interactions energy: -415.271 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.004 local terms energy: -148.579509 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -560.876655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.876655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820704 (E_RNA) where: Base-Base interactions energy: -413.377 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.001 local terms energy: -148.442927 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -49.659 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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -499.686284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.686284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.333176 (E_RNA) where: Base-Base interactions energy: -380.756 where: short stacking energy: -133.936 Base-Backbone interact. energy: -0.612 local terms energy: -118.965546 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -612.661482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.661482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.932695 (E_RNA) where: Base-Base interactions energy: -447.061 where: short stacking energy: -172.959 Base-Backbone interact. energy: -0.000 local terms energy: -165.871315 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -50.789 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: 10 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.216422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.216422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.234349 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.000 local terms energy: -156.375732 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -593.960904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068251 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.005 local terms energy: -154.633573 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.747 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: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -587.157305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.157305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745627 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.225 local terms energy: -158.030914 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -575.116864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.116864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276752 (E_RNA) where: Base-Base interactions energy: -422.539 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.019 local terms energy: -152.717943 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -574.159582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.159582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.332335 (E_RNA) where: Base-Base interactions energy: -418.644 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.004 local terms energy: -155.684718 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -567.050320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.197927 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.001 local terms energy: -139.324306 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -554.265723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.265723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.383054 (E_RNA) where: Base-Base interactions energy: -403.762 where: short stacking energy: -151.822 Base-Backbone interact. energy: -0.045 local terms energy: -150.576169 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.232 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: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -554.688195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.688195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969589 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.004 local terms energy: -148.186665 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -483.520910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.520910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.996782 (E_RNA) where: Base-Base interactions energy: -354.863 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.016 local terms energy: -132.117553 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -607.753565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.753565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.846515 (E_RNA) where: Base-Base interactions energy: -443.136 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.000 local terms energy: -164.709996 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -51.637 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: 362 Temperature: 0.950000 Total energy: -605.013617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.013617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.068196 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.205 local terms energy: -164.433773 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -49.895 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: 362 Temperature: 1.000000 Total energy: -596.949364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.949364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.109580 (E_RNA) where: Base-Base interactions energy: -431.743 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.001 local terms energy: -165.365239 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -27.220 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -585.369815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.369815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.717433 (E_RNA) where: Base-Base interactions energy: -425.753 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.070 local terms energy: -159.894426 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.156 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: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -587.853590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.853590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.065534 (E_RNA) where: Base-Base interactions energy: -428.385 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.294 local terms energy: -159.387175 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -47.983 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: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -585.557147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.557147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024120 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -165.022 Base-Backbone interact. energy: -0.000 local terms energy: -152.265812 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -574.653185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.653185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.837491 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.012 local terms energy: -144.066802 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -49.690 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -549.158965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.158965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.290356 (E_RNA) where: Base-Base interactions energy: -417.371 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.241 local terms energy: -131.678663 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -498.549091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.549091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.930816 (E_RNA) where: Base-Base interactions energy: -374.664 where: short stacking energy: -138.956 Base-Backbone interact. energy: 0.507 local terms energy: -125.774390 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -549.939074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504738 (E_RNA) where: Base-Base interactions energy: -411.750 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.117 local terms energy: -138.637456 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -611.049972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.049972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.487668 (E_RNA) where: Base-Base interactions energy: -445.308 where: short stacking energy: -176.840 Base-Backbone interact. energy: -0.003 local terms energy: -166.176473 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.412666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.557945 (E_RNA) where: Base-Base interactions energy: -442.917 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.001 local terms energy: -160.640679 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -50.537 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: 363 Temperature: 1.000000 Total energy: -596.561552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.561552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.796663 (E_RNA) where: Base-Base interactions energy: -446.286 where: short stacking energy: -171.477 Base-Backbone interact. energy: -0.000 local terms energy: -150.510247 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -48.438 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -593.363749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.363749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.565731 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.037 local terms energy: -158.788423 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.041 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: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -578.858300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.858300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.023009 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.001 local terms energy: -145.670495 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -577.186303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.186303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.280099 (E_RNA) where: Base-Base interactions energy: -427.589 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.001 local terms energy: -149.690159 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -564.334628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.479150 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.334 local terms energy: -142.371891 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -525.942728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.942728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408559 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.318 local terms energy: -129.659665 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -42.556 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: 9, replica: 2 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -545.768868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.768868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187101 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -157.272 Base-Backbone interact. energy: -0.004 local terms energy: -126.154513 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.272 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -550.829870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.829870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.241880 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.001 local terms energy: -138.509323 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -616.044376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.044376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.170001 (E_RNA) where: Base-Base interactions energy: -449.891 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.000 local terms energy: -166.673017 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -603.995374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.995374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190677 (E_RNA) where: Base-Base interactions energy: -441.080 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.047 local terms energy: -163.064239 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -595.370184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.370184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.774355 (E_RNA) where: Base-Base interactions energy: -433.344 where: short stacking energy: -166.004 Base-Backbone interact. energy: -0.363 local terms energy: -162.070765 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -594.135440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.338414 (E_RNA) where: Base-Base interactions energy: -436.757 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.000 local terms energy: -157.581463 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -587.053240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799481 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.005 local terms energy: -164.131199 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -50.192 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: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -568.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.042612 (E_RNA) where: Base-Base interactions energy: -414.496 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.042 local terms energy: -154.504880 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.814 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: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -558.740397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.060221 (E_RNA) where: Base-Base interactions energy: -411.366 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.292 local terms energy: -148.404693 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -518.822088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.822088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.463198 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -139.276 Base-Backbone interact. energy: 0.194 local terms energy: -135.564347 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -42.307 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -561.218730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.364478 (E_RNA) where: Base-Base interactions energy: -412.863 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.001 local terms energy: -148.500515 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -46.357 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -532.482311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.482311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965714 (E_RNA) where: Base-Base interactions energy: -404.877 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.002 local terms energy: -128.086272 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -44.696 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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -617.484448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.484448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.663424 (E_RNA) where: Base-Base interactions energy: -439.281 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.000 local terms energy: -178.382488 where: bonds (distance) C4'-P energy: -33.438 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -35.139 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -48.549 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: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -610.024238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.024238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.127631 (E_RNA) where: Base-Base interactions energy: -440.654 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.006 local terms energy: -171.302434 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -592.693153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.955719 (E_RNA) where: Base-Base interactions energy: -431.397 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.001 local terms energy: -161.557535 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -592.837841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.837841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.182313 (E_RNA) where: Base-Base interactions energy: -435.047 where: short stacking energy: -168.873 Base-Backbone interact. energy: -0.002 local terms energy: -158.133105 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -51.364 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -597.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534220 (E_RNA) where: Base-Base interactions energy: -447.960 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.122 local terms energy: -151.279588 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -568.022292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.022292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.274735 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.003 local terms energy: -140.075498 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -564.926419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.926419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402852 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.005 local terms energy: -152.739120 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -565.902482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.902482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.156336 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.005 local terms energy: -140.150518 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -509.554653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.554653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.625842 (E_RNA) where: Base-Base interactions energy: -396.087 where: short stacking energy: -148.428 Base-Backbone interact. energy: 4.360 local terms energy: -118.898574 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -14.879 tors. eta vs tors. theta energy: -40.724 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: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -548.168992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.168992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.617770 (E_RNA) where: Base-Base interactions energy: -414.134 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.015 local terms energy: -134.469092 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -8.742 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.494 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: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -614.408717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.408717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.467787 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -173.110 Base-Backbone interact. energy: -0.122 local terms energy: -167.962674 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -49.487 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: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -597.732772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.732772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.913482 (E_RNA) where: Base-Base interactions energy: -438.369 where: short stacking energy: -168.889 Base-Backbone interact. energy: -0.001 local terms energy: -159.763080 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -598.648006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062159 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.041 local terms energy: -162.473741 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -585.100122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.100122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.249589 (E_RNA) where: Base-Base interactions energy: -435.221 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.282 local terms energy: -149.746314 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.564 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: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -581.215745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.215745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.709306 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.004 local terms energy: -156.744129 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -51.124 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -582.329252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.329252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.715677 (E_RNA) where: Base-Base interactions energy: -431.592 where: short stacking energy: -165.739 Base-Backbone interact. energy: 0.184 local terms energy: -151.307320 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -565.774651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.149799 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.018 local terms energy: -144.406012 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -49.256 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: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -563.702831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.985930 (E_RNA) where: Base-Base interactions energy: -425.810 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.151 local terms energy: -138.025296 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -560.992763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.992763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.279618 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.005 local terms energy: -141.586511 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -490.555329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.555329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.429243 (E_RNA) where: Base-Base interactions energy: -358.336 where: short stacking energy: -133.149 Base-Backbone interact. energy: 0.804 local terms energy: -134.897359 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -612.026059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.026059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.185058 (E_RNA) where: Base-Base interactions energy: -448.106 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.413 local terms energy: -163.666704 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -605.136195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.282313 (E_RNA) where: Base-Base interactions energy: -445.888 where: short stacking energy: -172.924 Base-Backbone interact. energy: -0.003 local terms energy: -159.392143 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -52.324 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -597.065131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.239937 (E_RNA) where: Base-Base interactions energy: -437.954 where: short stacking energy: -167.052 Base-Backbone interact. energy: -0.002 local terms energy: -160.065434 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.175 (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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -582.440786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.440786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.838375 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.001 local terms energy: -148.403633 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -582.431490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.431490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.763019 (E_RNA) where: Base-Base interactions energy: -431.249 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.001 local terms energy: -151.512882 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -45.695 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -572.672697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.672697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019606 (E_RNA) where: Base-Base interactions energy: -422.029 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.019 local terms energy: -152.076156 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -553.852807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.852807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.169639 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.323 local terms energy: -142.394615 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -571.642292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971441 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.007 local terms energy: -149.925624 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.380 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: 367 Temperature: 1.300000 Total energy: -558.456162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204875 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.122 local terms energy: -154.741464 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -516.970721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.970721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.945641 (E_RNA) where: Base-Base interactions energy: -380.739 where: short stacking energy: -137.203 Base-Backbone interact. energy: 0.327 local terms energy: -137.533077 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -40.247 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -611.812798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.812798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.926724 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.288 local terms energy: -169.591949 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -33.881 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -53.139 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: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -609.473032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.836634 (E_RNA) where: Base-Base interactions energy: -445.585 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.279 local terms energy: -163.971875 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -51.983 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -593.037834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.037834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.257277 (E_RNA) where: Base-Base interactions energy: -435.453 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.001 local terms energy: -157.804075 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -48.616 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -590.757665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.757665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.950574 (E_RNA) where: Base-Base interactions energy: -430.682 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.002 local terms energy: -161.519904 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -580.249185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.872723 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.301 local terms energy: -154.984851 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.367 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: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -572.120447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.120447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.536329 (E_RNA) where: Base-Base interactions energy: -425.159 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.041 local terms energy: -148.020819 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -569.738148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.738148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.127961 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.003 local terms energy: -153.814356 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -51.071 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: 4 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -551.845617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.935468 (E_RNA) where: Base-Base interactions energy: -406.316 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.009 local terms energy: -145.644303 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -548.940586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.940586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.214386 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.610 local terms energy: -142.979283 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -491.205080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.205080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.391085 (E_RNA) where: Base-Base interactions energy: -373.305 where: short stacking energy: -137.362 Base-Backbone interact. energy: 0.239 local terms energy: -119.325134 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -607.551185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.551185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.614012 (E_RNA) where: Base-Base interactions energy: -451.169 where: short stacking energy: -171.726 Base-Backbone interact. energy: -0.001 local terms energy: -156.444258 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -51.091 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: 369 Temperature: 0.950000 Total energy: -603.171059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.493255 (E_RNA) where: Base-Base interactions energy: -443.487 where: short stacking energy: -168.780 Base-Backbone interact. energy: -1.233 local terms energy: -159.976228 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -590.976059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.976059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317886 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.255 local terms energy: -155.686152 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -50.923 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: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -596.727642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.727642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.810296 (E_RNA) where: Base-Base interactions energy: -439.160 where: short stacking energy: -166.816 Base-Backbone interact. energy: -0.000 local terms energy: -157.649515 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -585.619088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.619088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.704396 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -165.021 Base-Backbone interact. energy: -0.007 local terms energy: -156.270257 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -582.615717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930021 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.001 local terms energy: -156.320426 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -573.122335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634699 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.009 local terms energy: -153.799368 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.512 (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: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -565.978523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.978523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.707393 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.052 local terms energy: -151.411307 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -564.284127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.284127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.813070 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -162.389 Base-Backbone interact. energy: -0.125 local terms energy: -137.813987 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -486.285563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.285563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.195044 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.069 local terms energy: -124.079424 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -12.022 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -609.333525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.333525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.364594 (E_RNA) where: Base-Base interactions energy: -444.756 where: short stacking energy: -170.755 Base-Backbone interact. energy: -0.000 local terms energy: -164.608363 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.511835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.511835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.689056 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.003 local terms energy: -162.088996 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -601.540181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.540181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933081 (E_RNA) where: Base-Base interactions energy: -439.304 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.004 local terms energy: -162.624995 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -589.311793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.311793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.413665 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.002 local terms energy: -165.805931 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -35.429 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -52.000 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -583.143291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.160006 (E_RNA) where: Base-Base interactions energy: -429.596 where: short stacking energy: -167.266 Base-Backbone interact. energy: -0.000 local terms energy: -154.563398 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -47.027 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: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -600.191495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.191495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.534371 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.575 local terms energy: -167.746982 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -50.296 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -575.335448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.335448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763216 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.847502 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -549.022580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.183281 (E_RNA) where: Base-Base interactions energy: -409.651 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.027 local terms energy: -140.961406 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -558.593219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.183749 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.003 local terms energy: -145.651867 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -487.548898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.548898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.768743 (E_RNA) where: Base-Base interactions energy: -369.137 where: short stacking energy: -142.721 Base-Backbone interact. energy: 0.361 local terms energy: -120.992821 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -38.279 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -612.477274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.755933 (E_RNA) where: Base-Base interactions energy: -441.584 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.000 local terms energy: -171.171706 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -49.159 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: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -603.465206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.465206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.823220 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -172.294 Base-Backbone interact. energy: -0.001 local terms energy: -157.924002 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -587.401537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.662842 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.004 local terms energy: -153.744701 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -584.602750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.602750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896615 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -169.531 Base-Backbone interact. energy: -0.245 local terms energy: -153.576688 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -48.841 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -580.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805567 (E_RNA) where: Base-Base interactions energy: -424.576 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.003 local terms energy: -156.226743 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -582.404228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.404228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552099 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.002 local terms energy: -150.891031 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -576.156830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.477097 (E_RNA) where: Base-Base interactions energy: -424.693 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.001 local terms energy: -151.783193 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.238 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: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -564.407877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.522128 (E_RNA) where: Base-Base interactions energy: -419.720 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.001 local terms energy: -144.800496 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -548.588792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.588792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.120832 (E_RNA) where: Base-Base interactions energy: -417.183 where: short stacking energy: -156.581 Base-Backbone interact. energy: 1.082 local terms energy: -133.019823 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -45.548 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -485.829266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.829266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.632400 (E_RNA) where: Base-Base interactions energy: -360.689 where: short stacking energy: -127.815 Base-Backbone interact. energy: 1.886 local terms energy: -132.829474 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -616.978735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.978735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.131763 (E_RNA) where: Base-Base interactions energy: -452.229 where: short stacking energy: -171.375 Base-Backbone interact. energy: -0.000 local terms energy: -164.902452 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -50.185 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -610.822461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.822461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.098736 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -168.015 Base-Backbone interact. energy: -0.003 local terms energy: -170.427201 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -51.283 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -596.970475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.970475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.354180 (E_RNA) where: Base-Base interactions energy: -438.204 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.179672 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -584.733771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.733771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936873 (E_RNA) where: Base-Base interactions energy: -435.819 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.000 local terms energy: -149.117133 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -584.702411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.754433 (E_RNA) where: Base-Base interactions energy: -429.174 where: short stacking energy: -163.021 Base-Backbone interact. energy: -0.001 local terms energy: -155.578656 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -49.326 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: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -573.901693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.901693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141141 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.392 local terms energy: -149.783341 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -581.275576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.275576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.461335 (E_RNA) where: Base-Base interactions energy: -429.414 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.002 local terms energy: -152.045440 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -566.023938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.023938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.511260 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -157.566 Base-Backbone interact. energy: -0.005 local terms energy: -150.935078 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -49.794 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: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -538.596641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.596641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248791 (E_RNA) where: Base-Base interactions energy: -393.308 where: short stacking energy: -147.091 Base-Backbone interact. energy: 0.526 local terms energy: -147.212722 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -502.279097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.279097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.269034 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -137.921 Base-Backbone interact. energy: -0.021 local terms energy: -126.431743 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 3.990 (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: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -613.514339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.514339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.062407 (E_RNA) where: Base-Base interactions energy: -445.096 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.156 local terms energy: -168.810791 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -600.690774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.690774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.000834 (E_RNA) where: Base-Base interactions energy: -435.735 where: short stacking energy: -167.284 Base-Backbone interact. energy: -0.001 local terms energy: -165.456276 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -596.929986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.929986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.127465 (E_RNA) where: Base-Base interactions energy: -432.093 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.003 local terms energy: -165.031925 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -583.289227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.289227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.489980 (E_RNA) where: Base-Base interactions energy: -429.468 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.022 local terms energy: -153.999893 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -49.519 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -573.168830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914789 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.176 local terms energy: -149.494778 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -578.614251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824579 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.003 local terms energy: -151.003636 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -568.709450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.709450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318753 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.134 local terms energy: -145.037815 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -554.214277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445739 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.353 local terms energy: -146.224265 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -559.220628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.220628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.687877 (E_RNA) where: Base-Base interactions energy: -419.200 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.015 local terms energy: -140.472082 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -49.811 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -473.241904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.241904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.942996 (E_RNA) where: Base-Base interactions energy: -355.079 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.198 local terms energy: -121.666755 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -610.656196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.656196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.874454 (E_RNA) where: Base-Base interactions energy: -446.098 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.681 local terms energy: -164.094534 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.230392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.230392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.488205 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.002 local terms energy: -159.687758 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -50.292 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: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -590.191495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.191495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.378725 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -169.974 Base-Backbone interact. energy: -0.122 local terms energy: -150.418943 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.502753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.502753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.817437 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.076 local terms energy: -155.655010 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -52.314 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: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -584.043551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.043551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.422509 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -167.768 Base-Backbone interact. energy: -0.001 local terms energy: -154.411313 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -578.710124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.710124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907996 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.021 local terms energy: -151.928668 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -567.919089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588866 (E_RNA) where: Base-Base interactions energy: -416.975 where: short stacking energy: -159.281 Base-Backbone interact. energy: -0.043 local terms energy: -151.570775 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -567.021406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.173340 (E_RNA) where: Base-Base interactions energy: -423.319 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.800 local terms energy: -143.138180 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -556.652728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.652728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.296857 (E_RNA) where: Base-Base interactions energy: -414.472 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.021 local terms energy: -142.803829 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -50.515 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -470.129647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.600719 (E_RNA) where: Base-Base interactions energy: -346.673 where: short stacking energy: -126.873 Base-Backbone interact. energy: 0.414 local terms energy: -126.341315 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 2.471 (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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -615.371108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.371108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.506532 (E_RNA) where: Base-Base interactions energy: -447.808 where: short stacking energy: -176.602 Base-Backbone interact. energy: -0.000 local terms energy: -167.697809 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.612 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -605.344944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.344944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.504225 (E_RNA) where: Base-Base interactions energy: -439.748 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.003 local terms energy: -166.605665 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -586.012390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.012390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.418468 (E_RNA) where: Base-Base interactions energy: -429.027 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.001 local terms energy: -157.390744 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -592.162600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.162600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271974 (E_RNA) where: Base-Base interactions energy: -437.982 where: short stacking energy: -166.889 Base-Backbone interact. energy: -0.001 local terms energy: -154.700393 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -584.745598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.745598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.033141 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.122 local terms energy: -155.927486 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.075 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: 6, replica: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -581.573728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.573728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.789478 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.003 local terms energy: -154.936561 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -52.184 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -556.051830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.051830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329267 (E_RNA) where: Base-Base interactions energy: -419.531 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.001 local terms energy: -136.796458 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -51.031 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: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -553.581216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.581216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.961772 (E_RNA) where: Base-Base interactions energy: -411.737 where: short stacking energy: -155.531 Base-Backbone interact. energy: -0.161 local terms energy: -142.063788 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -48.600 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -546.442564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.442564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.809306 (E_RNA) where: Base-Base interactions energy: -413.415 where: short stacking energy: -156.748 Base-Backbone interact. energy: -0.042 local terms energy: -133.352507 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -48.719 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: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -499.412560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.412560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.474232 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -142.631 Base-Backbone interact. energy: 0.286 local terms energy: -128.688694 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -37.754 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -620.875444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.875444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.995624 (E_RNA) where: Base-Base interactions energy: -452.611 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.000 local terms energy: -168.384487 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -608.403177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.403177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.710537 (E_RNA) where: Base-Base interactions energy: -441.309 where: short stacking energy: -175.536 Base-Backbone interact. energy: -0.123 local terms energy: -168.810085 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -601.860040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.747466 (E_RNA) where: Base-Base interactions energy: -430.638 where: short stacking energy: -164.936 Base-Backbone interact. energy: 0.053 local terms energy: -172.162980 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -590.714762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993696 (E_RNA) where: Base-Base interactions energy: -434.063 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.001 local terms energy: -156.929497 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -581.304518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.304518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.632615 (E_RNA) where: Base-Base interactions energy: -431.772 where: short stacking energy: -160.724 Base-Backbone interact. energy: -0.103 local terms energy: -149.756817 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -47.947 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: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -584.684791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.684791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.385928 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.004 local terms energy: -161.351358 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -32.218 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -48.252 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: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -573.717296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.717296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.093760 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.004 local terms energy: -150.941909 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.663 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: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -562.043886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.043886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.721058 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -157.261 Base-Backbone interact. energy: -0.004 local terms energy: -147.466498 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -547.133893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.133893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634363 (E_RNA) where: Base-Base interactions energy: -416.944 where: short stacking energy: -159.684 Base-Backbone interact. energy: 0.116 local terms energy: -130.806168 where: bonds (distance) C4'-P energy: -12.685 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -479.272207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.272207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.334125 (E_RNA) where: Base-Base interactions energy: -352.642 where: short stacking energy: -134.696 Base-Backbone interact. energy: -0.585 local terms energy: -128.107356 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -34.333 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: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.539199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.539199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.746482 (E_RNA) where: Base-Base interactions energy: -444.968 where: short stacking energy: -174.479 Base-Backbone interact. energy: -0.004 local terms energy: -168.774591 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -595.576658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.576658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.652553 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -154.383049 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.109 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: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -592.220135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.220135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.604029 (E_RNA) where: Base-Base interactions energy: -435.794 where: short stacking energy: -170.948 Base-Backbone interact. energy: -0.008 local terms energy: -158.591762 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.918 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -582.628864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.940363 (E_RNA) where: Base-Base interactions energy: -436.054 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.001 local terms energy: -149.349431 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.464 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -581.380679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.380679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.631319 (E_RNA) where: Base-Base interactions energy: -427.113 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.005 local terms energy: -154.513111 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -47.668 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -582.909542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.909542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.251588 (E_RNA) where: Base-Base interactions energy: -424.907 where: short stacking energy: -171.037 Base-Backbone interact. energy: -0.045 local terms energy: -158.299448 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -564.325139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.325139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.814376 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -164.461 Base-Backbone interact. energy: -0.001 local terms energy: -135.567942 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.375 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: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -545.935962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.655166 (E_RNA) where: Base-Base interactions energy: -413.838 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.162 local terms energy: -132.655299 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -47.902 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -553.918228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.918228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.471392 (E_RNA) where: Base-Base interactions energy: -411.228 where: short stacking energy: -155.816 Base-Backbone interact. energy: -0.498 local terms energy: -142.745391 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -500.062752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.062752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.156594 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -139.931 Base-Backbone interact. energy: 2.094 local terms energy: -129.931663 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -606.303837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.303837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.392411 (E_RNA) where: Base-Base interactions energy: -440.240 where: short stacking energy: -168.222 Base-Backbone interact. energy: 0.096 local terms energy: -166.247983 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -608.870959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.198439 (E_RNA) where: Base-Base interactions energy: -446.221 where: short stacking energy: -171.887 Base-Backbone interact. energy: -0.001 local terms energy: -162.977015 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -48.565 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: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -602.254906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.254906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753746 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.001 local terms energy: -163.351717 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -590.007393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.007393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.129445 (E_RNA) where: Base-Base interactions energy: -439.733 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.042 local terms energy: -150.974755 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -592.368438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.368438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498537 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.003 local terms energy: -162.811819 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -46.924 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: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -575.016061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.016061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.502555 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -161.782 Base-Backbone interact. energy: -0.003 local terms energy: -150.997157 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -578.350346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.350346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526479 (E_RNA) where: Base-Base interactions energy: -432.213 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.003 local terms energy: -146.310008 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -558.331102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.331102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.950136 (E_RNA) where: Base-Base interactions energy: -412.777 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.041 local terms energy: -146.131739 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -553.711321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.711321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.312215 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.003 local terms energy: -135.008260 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -475.031969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.031969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.633609 (E_RNA) where: Base-Base interactions energy: -362.304 where: short stacking energy: -123.815 Base-Backbone interact. energy: 2.951 local terms energy: -116.281069 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -36.098 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: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -607.633026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.633026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.819184 (E_RNA) where: Base-Base interactions energy: -445.404 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.001 local terms energy: -162.674953 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -605.627196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.627196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071640 (E_RNA) where: Base-Base interactions energy: -438.241 where: short stacking energy: -170.070 Base-Backbone interact. energy: -0.001 local terms energy: -167.829612 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -51.754 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -602.422372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.422372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741313 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.010 local terms energy: -165.663943 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -53.019 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: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -600.917538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.917538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.420466 (E_RNA) where: Base-Base interactions energy: -434.511 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.042 local terms energy: -166.867376 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.248 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -588.816718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.816718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.932644 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -173.694 Base-Backbone interact. energy: 0.045 local terms energy: -151.162729 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -580.597882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.597882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.856121 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.033 local terms energy: -145.367956 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -50.173 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: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -570.952854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.952854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125665 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.001 local terms energy: -154.974149 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -46.172 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: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -556.710321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.710321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853352 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -157.706 Base-Backbone interact. energy: -0.048 local terms energy: -144.144746 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -48.858 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: 3 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -537.931569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.313699 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.001 local terms energy: -134.610518 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -493.209113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.209113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.172947 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.368 local terms energy: -136.565420 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -618.596600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.596600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.649910 (E_RNA) where: Base-Base interactions energy: -452.147 where: short stacking energy: -176.150 Base-Backbone interact. energy: -0.017 local terms energy: -166.485652 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -596.320863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.320863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.507886 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.043 local terms energy: -156.569221 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -602.398394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.398394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600753 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -168.290 Base-Backbone interact. energy: -0.000 local terms energy: -159.498954 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -602.168506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348130 (E_RNA) where: Base-Base interactions energy: -441.341 where: short stacking energy: -171.736 Base-Backbone interact. energy: -0.240 local terms energy: -160.766766 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -50.861 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: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -593.182805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.182805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.324008 (E_RNA) where: Base-Base interactions energy: -439.692 where: short stacking energy: -170.559 Base-Backbone interact. energy: 0.339 local terms energy: -153.971466 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -52.705 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -583.959291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.250817 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -165.659 Base-Backbone interact. energy: -0.000 local terms energy: -156.951791 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.781 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: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -565.018386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.018386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.334255 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.159 local terms energy: -153.512479 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -570.862152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.862152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.171889 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.001 local terms energy: -148.805915 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -549.228045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.228045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.695691 (E_RNA) where: Base-Base interactions energy: -412.835 where: short stacking energy: -150.681 Base-Backbone interact. energy: -0.007 local terms energy: -138.049592 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -480.597217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.597217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.332083 (E_RNA) where: Base-Base interactions energy: -363.751 where: short stacking energy: -124.366 Base-Backbone interact. energy: -0.200 local terms energy: -117.381126 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -608.812940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.812940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118512 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.000 local terms energy: -168.578741 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -602.922600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.990254 (E_RNA) where: Base-Base interactions energy: -433.330 where: short stacking energy: -167.655 Base-Backbone interact. energy: -0.001 local terms energy: -169.659326 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -52.019 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: 10 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -596.378342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.378342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744317 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.306 local terms energy: -158.556516 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.670 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: 381 Temperature: 1.050000 Total energy: -605.385054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.641535 (E_RNA) where: Base-Base interactions energy: -442.352 where: short stacking energy: -172.032 Base-Backbone interact. energy: -0.123 local terms energy: -163.951114 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -587.985114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.985114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241037 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -161.796 Base-Backbone interact. energy: -0.000 local terms energy: -162.787362 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -49.081 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: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -579.297980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.297980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530083 (E_RNA) where: Base-Base interactions energy: -431.674 where: short stacking energy: -171.473 Base-Backbone interact. energy: -0.000 local terms energy: -147.855219 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -50.310 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: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -565.257277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452068 (E_RNA) where: Base-Base interactions energy: -422.894 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.430 local terms energy: -144.516073 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -572.831415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.404969 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.000 local terms energy: -154.394220 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -554.590075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.932284 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.248 local terms energy: -140.447646 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -492.423755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.423755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.040414 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -135.102 Base-Backbone interact. energy: 0.987 local terms energy: -120.934078 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -607.738904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.738904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.128362 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.001 local terms energy: -170.512657 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -607.027006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.027006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.212575 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.156 local terms energy: -168.651079 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.186 (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: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -599.405874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.405874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.673227 (E_RNA) where: Base-Base interactions energy: -431.846 where: short stacking energy: -168.929 Base-Backbone interact. energy: -0.003 local terms energy: -168.246409 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -600.504470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.726243 (E_RNA) where: Base-Base interactions energy: -436.296 where: short stacking energy: -167.507 Base-Backbone interact. energy: -0.289 local terms energy: -164.141239 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -27.816 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -590.282725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.282725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.613134 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.002 local terms energy: -158.076659 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.707 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -582.053999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.053999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323215 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -165.629 Base-Backbone interact. energy: -0.527 local terms energy: -150.388730 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -575.851426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.851426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.135379 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -162.622 Base-Backbone interact. energy: -0.001 local terms energy: -152.070690 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -567.543478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.543478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.267566 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.001 local terms energy: -158.965104 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.724 (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: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -500.063809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.063809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.061401 (E_RNA) where: Base-Base interactions energy: -379.509 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.972 local terms energy: -120.580062 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -557.002575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.002575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.392693 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -162.922 Base-Backbone interact. energy: -0.123 local terms energy: -141.451445 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -614.552680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.552680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.803831 (E_RNA) where: Base-Base interactions energy: -448.614 where: short stacking energy: -171.705 Base-Backbone interact. energy: -0.296 local terms energy: -165.972333 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -606.480465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.948915 (E_RNA) where: Base-Base interactions energy: -440.010 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.082 local terms energy: -167.988284 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -592.777204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.777204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377729 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.001 local terms energy: -160.204457 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -598.512225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.512225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.566205 (E_RNA) where: Base-Base interactions energy: -445.509 where: short stacking energy: -173.551 Base-Backbone interact. energy: -0.122 local terms energy: -152.935594 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -582.067632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.139559 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.002 local terms energy: -144.597538 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -49.174 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -580.789475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.789475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.543314 (E_RNA) where: Base-Base interactions energy: -424.862 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.631 local terms energy: -156.049696 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -566.302863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.648325 (E_RNA) where: Base-Base interactions energy: -427.122 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.122 local terms energy: -139.404806 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -573.446594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.446594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.489026 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -160.733 Base-Backbone interact. energy: -0.241 local terms energy: -151.902149 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -491.708978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.708978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.818077 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -133.960 Base-Backbone interact. energy: -0.083 local terms energy: -111.975844 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -546.700362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.700362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.679679 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.157 local terms energy: -140.063620 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -612.172042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.172042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.450183 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -166.039 Base-Backbone interact. energy: -0.000 local terms energy: -168.132017 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.778 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: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -605.031418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.031418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396612 (E_RNA) where: Base-Base interactions energy: -439.547 where: short stacking energy: -169.552 Base-Backbone interact. energy: -0.000 local terms energy: -165.849718 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -587.312222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.312222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.467459 (E_RNA) where: Base-Base interactions energy: -437.528 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.002 local terms energy: -149.936967 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -594.871910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.871910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.063238 (E_RNA) where: Base-Base interactions energy: -441.037 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.043 local terms energy: -153.983863 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.359 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -580.585898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.585898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.681967 (E_RNA) where: Base-Base interactions energy: -428.820 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.241 local terms energy: -151.620370 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.174 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: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -585.328894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.420895 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.001 local terms energy: -155.563168 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -580.082566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.082566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388745 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -158.150 Base-Backbone interact. energy: -0.200 local terms energy: -158.931737 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -550.808722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.869878 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.176 local terms energy: -135.567872 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -45.083 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: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -555.984899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.305675 (E_RNA) where: Base-Base interactions energy: -424.363 where: short stacking energy: -159.106 Base-Backbone interact. energy: -0.313 local terms energy: -134.109941 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -467.264601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.264601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.513342 (E_RNA) where: Base-Base interactions energy: -354.809 where: short stacking energy: -123.323 Base-Backbone interact. energy: -0.738 local terms energy: -114.966690 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -33.778 Dist. restrs. and SS energy: 3.249 (S_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: 385 Temperature: 0.900000 Total energy: -607.116225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.116225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312238 (E_RNA) where: Base-Base interactions energy: -442.116 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.000 local terms energy: -165.475564 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -51.764 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -606.978661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.978661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.080409 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -171.001 Base-Backbone interact. energy: -0.000 local terms energy: -161.971329 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.602 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -585.395419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.395419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.558995 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.001 local terms energy: -162.023388 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -602.783234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.783234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.950079 (E_RNA) where: Base-Base interactions energy: -437.889 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.006 local terms energy: -165.055167 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -47.763 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: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -582.737425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.737425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.067291 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.002 local terms energy: -151.835931 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -47.497 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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -570.264005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.264005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629444 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.110 local terms energy: -156.987264 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -573.800717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485197 (E_RNA) where: Base-Base interactions energy: -411.710 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.010 local terms energy: -162.873010 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.684 (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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -559.019266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.504977 (E_RNA) where: Base-Base interactions energy: -426.892 where: short stacking energy: -164.151 Base-Backbone interact. energy: 0.583 local terms energy: -133.196307 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -564.344221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.344221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505332 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.002 local terms energy: -148.904472 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -474.563838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.563838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.094632 (E_RNA) where: Base-Base interactions energy: -364.494 where: short stacking energy: -134.033 Base-Backbone interact. energy: 4.956 local terms energy: -116.557305 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -607.824683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.824683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.986504 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.000 local terms energy: -170.149783 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -609.094475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.094475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.558162 (E_RNA) where: Base-Base interactions energy: -447.880 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -161.677714 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -593.393914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.393914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.535954 (E_RNA) where: Base-Base interactions energy: -444.778 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.159 local terms energy: -148.599862 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -585.277781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.277781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.540971 (E_RNA) where: Base-Base interactions energy: -427.230 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.295 local terms energy: -158.016526 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -576.448459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.448459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.279415 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.013 local terms energy: -153.626104 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -589.291885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.566258 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.239 local terms energy: -155.127165 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -557.301253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.301253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.643565 (E_RNA) where: Base-Base interactions energy: -418.015 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.126 local terms energy: -145.996724 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -551.651036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.651036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.080439 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.001 local terms energy: -146.925975 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -548.248144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.248144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479949 (E_RNA) where: Base-Base interactions energy: -412.953 where: short stacking energy: -157.157 Base-Backbone interact. energy: -0.011 local terms energy: -135.516572 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -478.817480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.817480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.759629 (E_RNA) where: Base-Base interactions energy: -357.127 where: short stacking energy: -134.402 Base-Backbone interact. energy: 2.325 local terms energy: -125.957483 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -611.091625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.091625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.324752 (E_RNA) where: Base-Base interactions energy: -440.618 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.000 local terms energy: -170.706607 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.634068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.900392 (E_RNA) where: Base-Base interactions energy: -439.407 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.044 local terms energy: -163.449037 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -51.751 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: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -582.587824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.587824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.887400 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -165.285 Base-Backbone interact. energy: -0.001 local terms energy: -151.610129 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -587.569907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.569907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835911 (E_RNA) where: Base-Base interactions energy: -433.782 where: short stacking energy: -172.428 Base-Backbone interact. energy: -0.158 local terms energy: -153.896301 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -53.982 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -583.182372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946814 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.002 local terms energy: -151.186389 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -578.141136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.141136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.561272 (E_RNA) where: Base-Base interactions energy: -432.339 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.004 local terms energy: -146.217834 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -549.361982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.998442 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -149.643 Base-Backbone interact. energy: 1.422 local terms energy: -156.358294 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -558.257935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.691182 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.501 local terms energy: -138.934284 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -537.721191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.721191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.130168 (E_RNA) where: Base-Base interactions energy: -404.910 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.001 local terms energy: -133.218485 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -472.117467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.117467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.159881 (E_RNA) where: Base-Base interactions energy: -363.090 where: short stacking energy: -133.262 Base-Backbone interact. energy: 3.527 local terms energy: -117.597013 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 5.042 (S_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: 388 Temperature: 0.900000 Total energy: -612.508494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.529965 (E_RNA) where: Base-Base interactions energy: -452.676 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.042 local terms energy: -159.944620 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -608.353020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.353020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900391 (E_RNA) where: Base-Base interactions energy: -443.645 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.002 local terms energy: -165.253732 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -589.751243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.751243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902186 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.010 local terms energy: -155.379746 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -595.434765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850599 (E_RNA) where: Base-Base interactions energy: -432.166 where: short stacking energy: -166.108 Base-Backbone interact. energy: -0.004 local terms energy: -163.680353 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -49.532 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: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -587.966577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.966577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.158215 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.124 local terms energy: -155.585129 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -561.123202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.123202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426668 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.005 local terms energy: -143.791655 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -45.568 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: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -571.284826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.434775 (E_RNA) where: Base-Base interactions energy: -425.650 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.018 local terms energy: -148.149127 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -571.326073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.326073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581039 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.290 local terms energy: -147.315157 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.827 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -542.859469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.859469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.237697 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -152.418 Base-Backbone interact. energy: -0.157 local terms energy: -137.143332 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -500.793144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.793144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.315932 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -135.826 Base-Backbone interact. energy: -0.236 local terms energy: -131.340993 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -37.535 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -612.673292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.673292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.969077 (E_RNA) where: Base-Base interactions energy: -455.199 where: short stacking energy: -177.048 Base-Backbone interact. energy: -0.005 local terms energy: -157.765236 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.137 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: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -600.781792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.781792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.335809 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -171.399 Base-Backbone interact. energy: -0.044 local terms energy: -155.029094 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -51.874 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: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -591.651674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.651674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.911457 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.257 local terms energy: -161.644686 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -594.385055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.385055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.652115 (E_RNA) where: Base-Base interactions energy: -435.277 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.003 local terms energy: -159.372150 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.149 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: 389 Temperature: 1.100000 Total energy: -568.943180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.943180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.054589 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -159.697 Base-Backbone interact. energy: -0.010 local terms energy: -140.723026 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -562.012570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.012570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590508 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.028 local terms energy: -143.495356 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -565.601923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.601923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.941530 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.004 local terms energy: -147.876847 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -545.782867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.782867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375010 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.014 local terms energy: -129.456991 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -550.853885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.853885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274860 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.005 local terms energy: -136.529900 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -46.595 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: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -506.414171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.064615 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.549 local terms energy: -125.054020 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -606.400177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.400177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.513326 (E_RNA) where: Base-Base interactions energy: -443.738 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.003 local terms energy: -162.772302 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -50.581 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: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -605.742120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.742120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.071362 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.005 local terms energy: -166.179584 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.329 (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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -588.427614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.427614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.585015 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.120 local terms energy: -157.041418 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -597.896706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.896706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.366876 (E_RNA) where: Base-Base interactions energy: -431.663 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.002 local terms energy: -166.701730 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -582.636536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.636536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789489 (E_RNA) where: Base-Base interactions energy: -426.384 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.173 local terms energy: -156.232568 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -48.778 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -571.278918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590618 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.087 local terms energy: -143.007181 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -570.313038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.313038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435227 (E_RNA) where: Base-Base interactions energy: -427.196 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.042 local terms energy: -143.197248 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -49.369 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: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -566.808223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.808223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103976 (E_RNA) where: Base-Base interactions energy: -403.828 where: short stacking energy: -156.102 Base-Backbone interact. energy: -0.005 local terms energy: -163.270139 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -556.663066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.663066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241309 (E_RNA) where: Base-Base interactions energy: -417.477 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.163 local terms energy: -139.601127 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -501.329748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.329748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.812793 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -140.564 Base-Backbone interact. energy: -0.386 local terms energy: -114.199478 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -39.610 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -608.072130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.072130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.881967 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.000 local terms energy: -165.500726 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -607.248458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.248458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.444682 (E_RNA) where: Base-Base interactions energy: -447.793 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.243 local terms energy: -160.020040 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -600.620033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.620033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923519 (E_RNA) where: Base-Base interactions energy: -438.234 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.282 local terms energy: -162.407607 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -588.208005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.235619 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.241 local terms energy: -152.959842 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -584.481988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.758199 (E_RNA) where: Base-Base interactions energy: -428.072 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.002 local terms energy: -156.684640 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -578.585667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.585667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057804 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.652 local terms energy: -154.502327 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -562.298956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.298956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.525572 (E_RNA) where: Base-Base interactions energy: -421.822 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.239 local terms energy: -140.958033 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -555.672989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.672989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.294736 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.288 local terms energy: -148.584256 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -563.869268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.869268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999201 (E_RNA) where: Base-Base interactions energy: -424.115 where: short stacking energy: -159.450 Base-Backbone interact. energy: -0.001 local terms energy: -140.437406 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -483.452361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.452361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.638133 (E_RNA) where: Base-Base interactions energy: -375.162 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.432 local terms energy: -110.043220 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -611.238701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.238701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.806559 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -172.395 Base-Backbone interact. energy: -0.000 local terms energy: -168.779452 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -601.637766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.884718 (E_RNA) where: Base-Base interactions energy: -441.056 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.076 local terms energy: -161.973784 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.247 (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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -592.428368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.663027 (E_RNA) where: Base-Base interactions energy: -438.860 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.001 local terms energy: -154.077035 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -590.292549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.292549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.356354 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.004 local terms energy: -153.017905 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -579.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948944 (E_RNA) where: Base-Base interactions energy: -426.858 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.003 local terms energy: -153.088258 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -577.469567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871317 (E_RNA) where: Base-Base interactions energy: -428.146 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.271 local terms energy: -149.454428 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -570.733813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194492 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.005 local terms energy: -152.969998 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -561.971454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.160261 (E_RNA) where: Base-Base interactions energy: -420.686 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.005 local terms energy: -143.315379 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -554.781139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.781139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.606336 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -157.760 Base-Backbone interact. energy: 0.763 local terms energy: -143.263969 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -488.086737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.086737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.067944 (E_RNA) where: Base-Base interactions energy: -364.565 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.636 local terms energy: -124.866723 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -611.819685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.016528 (E_RNA) where: Base-Base interactions energy: -449.109 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.000 local terms energy: -162.907215 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -50.556 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -596.536061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.536061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.878090 (E_RNA) where: Base-Base interactions energy: -436.983 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.001 local terms energy: -160.979591 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -584.244765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.244765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.378371 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.002 local terms energy: -146.934395 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -592.552419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.552419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.937540 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -163.810 Base-Backbone interact. energy: -0.579 local terms energy: -163.623814 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.701 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: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -582.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.124925 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.003 local terms energy: -150.582985 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.224476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.224476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614224 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -164.033 Base-Backbone interact. energy: -0.044 local terms energy: -149.533800 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -570.934100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.098748 (E_RNA) where: Base-Base interactions energy: -422.982 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.001 local terms energy: -148.115842 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -573.930468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.930468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356519 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.001 local terms energy: -149.985506 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -49.726 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -561.958964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.958964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.398970 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -152.714 Base-Backbone interact. energy: -0.003 local terms energy: -148.685625 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -497.017634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962718 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -141.428 Base-Backbone interact. energy: 1.373 local terms energy: -113.100430 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -608.658074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.658074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.757066 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -170.742 Base-Backbone interact. energy: -0.004 local terms energy: -168.744086 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -599.175416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.453545 (E_RNA) where: Base-Base interactions energy: -443.805 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.126 local terms energy: -155.673703 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -597.724833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.944449 (E_RNA) where: Base-Base interactions energy: -442.472 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.718 local terms energy: -154.754429 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -50.871 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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -588.135173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.274596 (E_RNA) where: Base-Base interactions energy: -438.995 where: short stacking energy: -168.120 Base-Backbone interact. energy: -0.001 local terms energy: -149.278047 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -568.275937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.275937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.557606 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -160.560 Base-Backbone interact. energy: -0.658 local terms energy: -151.468469 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -573.818975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.069000 (E_RNA) where: Base-Base interactions energy: -418.766 where: short stacking energy: -158.699 Base-Backbone interact. energy: -0.001 local terms energy: -155.301735 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -568.972982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271253 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.286 local terms energy: -132.911879 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -562.662985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.319855 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.001 local terms energy: -146.049693 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -538.360263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.360263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.411227 (E_RNA) where: Base-Base interactions energy: -401.929 where: short stacking energy: -150.557 Base-Backbone interact. energy: -0.003 local terms energy: -136.479427 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -464.272487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.272487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.794084 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -123.657 Base-Backbone interact. energy: -0.081 local terms energy: -120.544886 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -606.513232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.513232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.712815 (E_RNA) where: Base-Base interactions energy: -438.500 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.042 local terms energy: -168.614764 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -51.472 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -610.776754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.776754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.907974 (E_RNA) where: Base-Base interactions energy: -453.823 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.001 local terms energy: -157.084158 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -49.450 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: 395 Temperature: 1.000000 Total energy: -592.055178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.201224 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.000 local terms energy: -159.022443 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -584.655004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.334622 (E_RNA) where: Base-Base interactions energy: -433.404 where: short stacking energy: -171.825 Base-Backbone interact. energy: -0.289 local terms energy: -151.641596 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -579.332960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.332960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.415613 (E_RNA) where: Base-Base interactions energy: -432.908 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.374 local terms energy: -146.134433 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -47.308 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -578.488374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.949106 (E_RNA) where: Base-Base interactions energy: -427.994 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.052 local terms energy: -150.902907 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -576.140331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.140331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608139 (E_RNA) where: Base-Base interactions energy: -425.851 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.008 local terms energy: -150.748190 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -49.783 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: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -567.330747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.623043 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.402 local terms energy: -141.359171 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -551.469691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.469691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.105772 (E_RNA) where: Base-Base interactions energy: -407.881 where: short stacking energy: -158.175 Base-Backbone interact. energy: -0.913 local terms energy: -144.048366 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -497.582575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.582575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.213576 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -145.977 Base-Backbone interact. energy: 4.440 local terms energy: -129.868134 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 4.631 (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: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -604.395331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.395331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228728 (E_RNA) where: Base-Base interactions energy: -437.332 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.123 local terms energy: -167.774288 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -602.742128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.742128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.778471 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -166.775 Base-Backbone interact. energy: -0.041 local terms energy: -165.619218 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -591.930887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.930887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.357692 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.005 local terms energy: -162.561649 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.688 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: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -589.213616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.213616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.559451 (E_RNA) where: Base-Base interactions energy: -435.422 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.157 local terms energy: -153.980574 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -582.586354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.586354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.952491 (E_RNA) where: Base-Base interactions energy: -433.336 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.004 local terms energy: -150.390745 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -584.256700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.256700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.750215 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.049 local terms energy: -155.355783 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -49.575 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: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -573.911810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.911810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.345474 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.216 local terms energy: -148.624328 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -48.188 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: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -562.441720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.960322 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.004 local terms energy: -147.065797 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -513.810597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.810597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.296596 (E_RNA) where: Base-Base interactions energy: -381.638 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.258 local terms energy: -133.401093 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -520.184430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.184430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.027832 (E_RNA) where: Base-Base interactions energy: -399.371 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.878 local terms energy: -120.778968 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -42.151 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: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -611.253100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.253100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.528744 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.241 local terms energy: -167.593994 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -51.283 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: 6 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -607.289142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.325191 (E_RNA) where: Base-Base interactions energy: -440.299 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.009 local terms energy: -167.018005 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -600.708885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833453 (E_RNA) where: Base-Base interactions energy: -437.324 where: short stacking energy: -165.385 Base-Backbone interact. energy: -0.001 local terms energy: -163.508470 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.200 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: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -594.014927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.014927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.442228 (E_RNA) where: Base-Base interactions energy: -440.006 where: short stacking energy: -171.349 Base-Backbone interact. energy: -0.001 local terms energy: -154.434733 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -50.801 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -590.325086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.760167 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.004 local terms energy: -155.699638 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -592.609310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.609310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.740793 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -164.679 Base-Backbone interact. energy: -0.006 local terms energy: -161.015904 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -577.936537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.761473 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.044 local terms energy: -152.567449 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -566.873252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.873252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.118726 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.003 local terms energy: -144.035948 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -47.738 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: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -504.175394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.151701 (E_RNA) where: Base-Base interactions energy: -374.603 where: short stacking energy: -134.118 Base-Backbone interact. energy: -0.173 local terms energy: -130.375990 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -547.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.333884 (E_RNA) where: Base-Base interactions energy: -414.679 where: short stacking energy: -154.240 Base-Backbone interact. energy: 0.146 local terms energy: -133.800896 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -610.760330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.760330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.970071 (E_RNA) where: Base-Base interactions energy: -448.010 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.003 local terms energy: -162.956316 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -51.128 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: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -610.749338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.050248 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.000 local terms energy: -164.471779 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -50.878 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -595.606105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.077460 (E_RNA) where: Base-Base interactions energy: -441.126 where: short stacking energy: -173.808 Base-Backbone interact. energy: -0.003 local terms energy: -156.173664 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.783715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.783715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123951 (E_RNA) where: Base-Base interactions energy: -434.392 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.574 local terms energy: -157.157880 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -582.382062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.784471 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.043 local terms energy: -160.819325 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -577.787673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.787673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043850 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -161.415 Base-Backbone interact. energy: -0.013 local terms energy: -153.222362 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -577.146943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.446094 (E_RNA) where: Base-Base interactions energy: -431.520 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.002 local terms energy: -145.924213 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.413 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -570.646275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.646275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.508596 (E_RNA) where: Base-Base interactions energy: -424.996 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.123 local terms energy: -146.389703 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -49.586 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: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -555.737772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.737772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092641 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -157.298 Base-Backbone interact. energy: -0.001 local terms energy: -143.533182 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -506.972976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.972976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.781685 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -141.182 Base-Backbone interact. energy: -1.391 local terms energy: -126.540357 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -604.050941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.050941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484605 (E_RNA) where: Base-Base interactions energy: -445.187 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.001 local terms energy: -159.296661 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -51.194 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -606.748263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.748263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.023904 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -171.114 Base-Backbone interact. energy: -0.000 local terms energy: -166.739042 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -603.231963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.231963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388164 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.239 local terms energy: -166.709837 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -581.093379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.439414 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.402 local terms energy: -144.214738 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -583.970803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.970803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185093 (E_RNA) where: Base-Base interactions energy: -430.021 where: short stacking energy: -163.196 Base-Backbone interact. energy: -0.224 local terms energy: -153.940603 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -585.888686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.888686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.322959 (E_RNA) where: Base-Base interactions energy: -428.622 where: short stacking energy: -157.515 Base-Backbone interact. energy: -0.005 local terms energy: -157.696205 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -576.162427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.101943 (E_RNA) where: Base-Base interactions energy: -413.382 where: short stacking energy: -158.023 Base-Backbone interact. energy: -0.280 local terms energy: -164.361385 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -555.581322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.581322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035565 (E_RNA) where: Base-Base interactions energy: -409.828 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.222 local terms energy: -145.985160 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -555.284304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.284304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.720485 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.004 local terms energy: -132.460389 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -47.726 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: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -491.802929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.802929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.065563 (E_RNA) where: Base-Base interactions energy: -374.026 where: short stacking energy: -135.262 Base-Backbone interact. energy: 5.450 local terms energy: -123.489429 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -614.404288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.404288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.574833 (E_RNA) where: Base-Base interactions energy: -450.070 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.001 local terms energy: -164.503834 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.850 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: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -606.856161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104198 (E_RNA) where: Base-Base interactions energy: -432.309 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.002 local terms energy: -174.792932 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -49.261 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: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -589.935742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.935742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559824 (E_RNA) where: Base-Base interactions energy: -440.565 where: short stacking energy: -172.501 Base-Backbone interact. energy: -0.139 local terms energy: -149.856195 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -587.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.512845 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.172 local terms energy: -165.977606 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -585.564317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.911426 (E_RNA) where: Base-Base interactions energy: -433.731 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -152.179915 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.439 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -572.423990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.423990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741260 (E_RNA) where: Base-Base interactions energy: -425.673 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.006 local terms energy: -147.351742 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -568.824892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.253069 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.859 local terms energy: -151.625630 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -555.176769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787576 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.126 local terms energy: -143.421644 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -518.201955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.346805 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -136.367 Base-Backbone interact. energy: 2.858 local terms energy: -134.523253 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -564.191905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.191905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539317 (E_RNA) where: Base-Base interactions energy: -421.847 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.008 local terms energy: -142.684489 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -609.033960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.033960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.117918 (E_RNA) where: Base-Base interactions energy: -452.427 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.000 local terms energy: -156.690757 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -50.629 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -608.270967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.270967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314362 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.006 local terms energy: -170.341893 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -603.103423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.103423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.208633 (E_RNA) where: Base-Base interactions energy: -440.289 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.011 local terms energy: -162.909261 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.585 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -593.116375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.116375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.545639 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.001 local terms energy: -152.512885 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.555 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: 401 Temperature: 1.100000 Total energy: -586.682046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.682046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.925961 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -163.987 Base-Backbone interact. energy: -0.001 local terms energy: -153.072870 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -593.522013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.522013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.588710 (E_RNA) where: Base-Base interactions energy: -436.865 where: short stacking energy: -164.593 Base-Backbone interact. energy: -0.049 local terms energy: -156.675415 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -565.759825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.759825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.067546 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -160.301 Base-Backbone interact. energy: -0.042 local terms energy: -143.772695 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -576.348115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.348115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.471659 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -156.295 Base-Backbone interact. energy: -0.001 local terms energy: -155.682151 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -49.043 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: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -497.556932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.556932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.196532 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -132.206 Base-Backbone interact. energy: -0.476 local terms energy: -124.423888 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -540.126672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.459174 (E_RNA) where: Base-Base interactions energy: -414.525 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.002 local terms energy: -126.932864 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -611.316386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.316386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946623 (E_RNA) where: Base-Base interactions energy: -443.311 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.001 local terms energy: -168.635150 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -601.661149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.661149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711542 (E_RNA) where: Base-Base interactions energy: -437.134 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -164.576783 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -602.187664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.477940 (E_RNA) where: Base-Base interactions energy: -444.237 where: short stacking energy: -173.096 Base-Backbone interact. energy: -0.163 local terms energy: -158.077588 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -591.491426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.781163 (E_RNA) where: Base-Base interactions energy: -435.101 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.000 local terms energy: -156.685933 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -592.452904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.452904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.707597 (E_RNA) where: Base-Base interactions energy: -434.983 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.257 local terms energy: -157.467774 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.861 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -570.865024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.865024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.114623 (E_RNA) where: Base-Base interactions energy: -429.611 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.160 local terms energy: -141.344135 where: bonds (distance) C4'-P energy: -9.013 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -570.217402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.217402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717499 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -152.792 Base-Backbone interact. energy: -0.239 local terms energy: -157.394147 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -552.680559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280584 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.002 local terms energy: -143.663416 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -560.743926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.743926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.097229 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.004 local terms energy: -142.025275 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -482.212605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.212605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293751 (E_RNA) where: Base-Base interactions energy: -365.766 where: short stacking energy: -143.374 Base-Backbone interact. energy: 1.657 local terms energy: -122.184329 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 4.081 (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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -613.004519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.004519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.334890 (E_RNA) where: Base-Base interactions energy: -448.468 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.000 local terms energy: -164.866376 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -50.641 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -603.999278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.999278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.240090 (E_RNA) where: Base-Base interactions energy: -443.962 where: short stacking energy: -170.030 Base-Backbone interact. energy: -0.000 local terms energy: -160.277987 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -592.198022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.198022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.684024 (E_RNA) where: Base-Base interactions energy: -429.811 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.042 local terms energy: -162.830598 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -604.563335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.563335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.919825 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -168.966 Base-Backbone interact. energy: -0.001 local terms energy: -165.381914 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -584.538748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.538748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.920645 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -167.640 Base-Backbone interact. energy: -0.018 local terms energy: -148.472482 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.364 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: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -568.739190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.739190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953388 (E_RNA) where: Base-Base interactions energy: -423.363 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.003 local terms energy: -146.612871 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -575.927440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.927440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.379501 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -162.257 Base-Backbone interact. energy: -0.138 local terms energy: -150.159350 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -559.340833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.340833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.806179 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -151.582 Base-Backbone interact. energy: -0.002 local terms energy: -152.497423 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -550.101590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.101590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.569832 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.001 local terms energy: -140.095720 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -482.024603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.024603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.521364 (E_RNA) where: Base-Base interactions energy: -355.966 where: short stacking energy: -132.644 Base-Backbone interact. energy: 3.552 local terms energy: -131.107779 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -35.885 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: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -619.216670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.216670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.383388 (E_RNA) where: Base-Base interactions energy: -442.857 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.001 local terms energy: -176.525893 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -33.519 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -610.409485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.813495 (E_RNA) where: Base-Base interactions energy: -440.562 where: short stacking energy: -167.045 Base-Backbone interact. energy: -0.001 local terms energy: -170.250982 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -33.714 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -595.299447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.299447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.441597 (E_RNA) where: Base-Base interactions energy: -434.898 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.000 local terms energy: -160.542777 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -600.562220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.562220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957008 (E_RNA) where: Base-Base interactions energy: -432.564 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.575 local terms energy: -167.818009 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -575.422502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.745475 (E_RNA) where: Base-Base interactions energy: -419.404 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.001 local terms energy: -157.615906 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -571.735932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.271333 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.002 local terms energy: -144.346905 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -50.614 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: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -558.822274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.822274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.312672 (E_RNA) where: Base-Base interactions energy: -416.173 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.040 local terms energy: -143.099534 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -571.490739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.490739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766584 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.009 local terms energy: -147.943901 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.276 (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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -556.364585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.364585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600150 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.003 local terms energy: -146.156867 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -464.077961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.077961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.976060 (E_RNA) where: Base-Base interactions energy: -349.083 where: short stacking energy: -124.603 Base-Backbone interact. energy: 3.199 local terms energy: -121.092363 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.390637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.390637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414078 (E_RNA) where: Base-Base interactions energy: -441.757 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.001 local terms energy: -166.656484 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.322 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: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -611.847437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.847437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964289 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.013 local terms energy: -168.489807 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.294 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: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -595.368898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.368898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.735541 (E_RNA) where: Base-Base interactions energy: -434.477 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -161.257608 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -597.912712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.912712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.013991 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.545498 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -579.183899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.183899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.414849 (E_RNA) where: Base-Base interactions energy: -428.629 where: short stacking energy: -163.281 Base-Backbone interact. energy: -0.000 local terms energy: -150.956187 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -572.907292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.907292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188057 (E_RNA) where: Base-Base interactions energy: -426.910 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.125 local terms energy: -146.153306 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -47.545 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -561.464444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.464444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.815043 (E_RNA) where: Base-Base interactions energy: -420.511 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.196 local terms energy: -141.107484 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -563.309949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.471155 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.005 local terms energy: -142.097010 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -561.914455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.406929 (E_RNA) where: Base-Base interactions energy: -409.454 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.001 local terms energy: -152.952324 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -465.039984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.039984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.502094 (E_RNA) where: Base-Base interactions energy: -352.905 where: short stacking energy: -128.732 Base-Backbone interact. energy: -0.264 local terms energy: -113.332719 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -615.475380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.475380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.652673 (E_RNA) where: Base-Base interactions energy: -450.660 where: short stacking energy: -177.251 Base-Backbone interact. energy: -0.001 local terms energy: -164.992084 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -51.836 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: 406 Temperature: 0.950000 Total energy: -610.703889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.703889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.857145 (E_RNA) where: Base-Base interactions energy: -448.679 where: short stacking energy: -174.504 Base-Backbone interact. energy: -0.042 local terms energy: -162.136481 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.553 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -595.852461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.852461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.168456 (E_RNA) where: Base-Base interactions energy: -426.321 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.001 local terms energy: -169.846419 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -605.214927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.214927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.285756 (E_RNA) where: Base-Base interactions energy: -439.737 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.001 local terms energy: -165.548560 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -33.835 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -585.298832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.298832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676344 (E_RNA) where: Base-Base interactions energy: -428.125 where: short stacking energy: -170.952 Base-Backbone interact. energy: -0.002 local terms energy: -157.549392 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -580.876041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.876041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208734 (E_RNA) where: Base-Base interactions energy: -428.321 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.003 local terms energy: -152.883798 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -564.129940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.129940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.192951 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.001 local terms energy: -146.114966 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -47.477 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -552.123057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.123057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.538748 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.008 local terms energy: -146.953131 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -551.622772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.622772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.998917 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -160.898 Base-Backbone interact. energy: -0.293 local terms energy: -136.580496 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -474.759551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.759551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.751530 (E_RNA) where: Base-Base interactions energy: -363.643 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.218 local terms energy: -113.890495 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 2.992 (S_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: 407 Temperature: 0.900000 Total energy: -606.279634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.279634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.604057 (E_RNA) where: Base-Base interactions energy: -448.062 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.001 local terms energy: -158.540745 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -596.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.274116 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.001 local terms energy: -160.267479 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -599.329667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.329667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.753019 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.589 local terms energy: -162.197954 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -601.424496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.424496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.659268 (E_RNA) where: Base-Base interactions energy: -436.993 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.000 local terms energy: -164.666312 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -51.949 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -575.114538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.114538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.368690 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.014 local terms energy: -148.207258 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -46.397 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -576.002085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.002085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298888 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -154.945 Base-Backbone interact. energy: -0.004 local terms energy: -159.895301 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -50.291 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -573.124860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453101 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.000 local terms energy: -155.830060 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -569.809288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.809288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.055612 (E_RNA) where: Base-Base interactions energy: -418.359 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.003 local terms energy: -151.693862 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -50.116 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: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -552.166905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427530 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.003 local terms energy: -138.138295 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -493.383414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.383414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.549863 (E_RNA) where: Base-Base interactions energy: -374.433 where: short stacking energy: -133.301 Base-Backbone interact. energy: 0.038 local terms energy: -122.154510 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -606.671036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916965 (E_RNA) where: Base-Base interactions energy: -444.608 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.241 local terms energy: -162.067812 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -51.532 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: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -597.122295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321265 (E_RNA) where: Base-Base interactions energy: -439.783 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.002 local terms energy: -157.536991 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -49.358 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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -596.750835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.061284 (E_RNA) where: Base-Base interactions energy: -441.743 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.001 local terms energy: -155.317838 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.453 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -591.288929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.288929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.753489 (E_RNA) where: Base-Base interactions energy: -430.853 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.003 local terms energy: -160.897594 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -589.607905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.607905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194247 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.124 local terms energy: -158.850157 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -50.776 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -567.947825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.546894 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.054 local terms energy: -143.925338 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -573.319842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.587854 (E_RNA) where: Base-Base interactions energy: -431.568 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.042 local terms energy: -141.977930 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -559.552314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.552314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667423 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.007 local terms energy: -141.998510 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -556.947208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.947208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.534848 (E_RNA) where: Base-Base interactions energy: -420.201 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.001 local terms energy: -137.332293 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -484.582642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.582642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.333825 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -133.775 Base-Backbone interact. energy: 1.785 local terms energy: -120.268403 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -36.182 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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.775968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.775968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.907950 (E_RNA) where: Base-Base interactions energy: -443.202 where: short stacking energy: -168.275 Base-Backbone interact. energy: -0.004 local terms energy: -164.701737 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -51.881 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: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -600.450192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.450192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.777761 (E_RNA) where: Base-Base interactions energy: -443.412 where: short stacking energy: -172.132 Base-Backbone interact. energy: -0.001 local terms energy: -157.365228 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -50.864 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: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -593.323070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.323070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.570432 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.002 local terms energy: -146.676186 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -589.040876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.040876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.218106 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.005 local terms energy: -154.030912 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -585.471841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.727396 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.042 local terms energy: -152.583743 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -48.361 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: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -577.671709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068194 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -165.363 Base-Backbone interact. energy: -0.002 local terms energy: -147.448473 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -48.941 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: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -574.078538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.078538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.438792 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.577 local terms energy: -151.878086 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -47.559 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -565.927408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.927408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.355571 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -164.544 Base-Backbone interact. energy: 2.147 local terms energy: -144.548551 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -550.695559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.695559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.450215 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.057 local terms energy: -128.565324 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -494.643119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.643119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.588126 (E_RNA) where: Base-Base interactions energy: -369.105 where: short stacking energy: -129.295 Base-Backbone interact. energy: -0.932 local terms energy: -127.953454 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -612.880600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.880600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.172111 (E_RNA) where: Base-Base interactions energy: -442.276 where: short stacking energy: -173.739 Base-Backbone interact. energy: -0.279 local terms energy: -170.616664 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -51.635 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -601.793251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.954980 (E_RNA) where: Base-Base interactions energy: -441.419 where: short stacking energy: -167.979 Base-Backbone interact. energy: 0.412 local terms energy: -160.948616 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.605 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: 410 Temperature: 1.000000 Total energy: -594.055037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.055037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.240777 (E_RNA) where: Base-Base interactions energy: -436.024 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.009 local terms energy: -159.129743 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -590.051909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.051909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.259625 (E_RNA) where: Base-Base interactions energy: -431.243 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.252 local terms energy: -158.764678 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -581.843168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.843168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034695 (E_RNA) where: Base-Base interactions energy: -434.783 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.002 local terms energy: -147.248886 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -585.305352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.305352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.605638 (E_RNA) where: Base-Base interactions energy: -423.797 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.000 local terms energy: -161.807988 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -564.032435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.317568 (E_RNA) where: Base-Base interactions energy: -420.264 where: short stacking energy: -159.527 Base-Backbone interact. energy: 1.638 local terms energy: -145.691953 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -562.932582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535150 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.008 local terms energy: -151.662059 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -549.935341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.935341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238025 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.283 local terms energy: -145.718686 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.954 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: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -507.819316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.819316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.177073 (E_RNA) where: Base-Base interactions energy: -374.903 where: short stacking energy: -139.663 Base-Backbone interact. energy: 0.358 local terms energy: -136.874721 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -616.255174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.255174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.417533 (E_RNA) where: Base-Base interactions energy: -451.118 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.001 local terms energy: -165.420795 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -594.601716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.758422 (E_RNA) where: Base-Base interactions energy: -438.706 where: short stacking energy: -161.880 Base-Backbone interact. energy: -0.046 local terms energy: -156.006775 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -594.125839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.125839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.474231 (E_RNA) where: Base-Base interactions energy: -430.284 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.003 local terms energy: -164.186712 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -46.867 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: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -593.638025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.638025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127165 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.282 local terms energy: -158.354761 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.799 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -574.191092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499887 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -157.687 Base-Backbone interact. energy: -0.004 local terms energy: -152.806028 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -575.232935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.232935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.429256 (E_RNA) where: Base-Base interactions energy: -429.909 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.343 local terms energy: -145.176875 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.344 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: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -584.415328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.415328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592132 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.023 local terms energy: -156.118325 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -51.991 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: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -553.278184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.278184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.669850 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.001 local terms energy: -142.091600 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -561.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.118520 (E_RNA) where: Base-Base interactions energy: -415.572 where: short stacking energy: -149.028 Base-Backbone interact. energy: 4.555 local terms energy: -150.101795 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -47.477 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -505.122212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.122212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.053842 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -139.974 Base-Backbone interact. energy: 1.278 local terms energy: -125.243319 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -612.478811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.478811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.551677 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.000 local terms energy: -166.404597 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -604.357289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.357289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.770100 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.158 local terms energy: -167.885078 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -46.221 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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -596.624482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.624482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.831761 (E_RNA) where: Base-Base interactions energy: -428.571 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.003 local terms energy: -168.307318 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -585.464023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.980643 (E_RNA) where: Base-Base interactions energy: -432.410 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.284 local terms energy: -153.286752 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.502 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: 5, replica: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -586.523422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.880663 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -167.730 Base-Backbone interact. energy: -0.122 local terms energy: -151.718837 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.536 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -575.921441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.921441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192908 (E_RNA) where: Base-Base interactions energy: -429.156 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.290 local terms energy: -146.746975 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -577.347454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.347454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.610701 (E_RNA) where: Base-Base interactions energy: -432.131 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.696 local terms energy: -144.783446 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -47.892 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: 412 Temperature: 1.250000 Total energy: -562.697773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.101342 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -155.740 Base-Backbone interact. energy: -0.043 local terms energy: -149.586995 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -510.492800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.492800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.015736 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.522 local terms energy: -123.155053 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -553.623203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.623203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.810995 (E_RNA) where: Base-Base interactions energy: -417.114 where: short stacking energy: -156.360 Base-Backbone interact. energy: 1.377 local terms energy: -138.073916 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.015922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.015922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.109075 (E_RNA) where: Base-Base interactions energy: -449.009 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.002 local terms energy: -159.689158 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -601.170346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.170346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.363781 (E_RNA) where: Base-Base interactions energy: -437.824 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.001 local terms energy: -163.538469 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -51.548 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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -605.808145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.808145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.917403 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.006 local terms energy: -162.887252 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -578.434092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.434092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.751312 (E_RNA) where: Base-Base interactions energy: -434.209 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.123 local terms energy: -144.419608 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.880 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: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -589.506349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.557588 (E_RNA) where: Base-Base interactions energy: -435.046 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.577 local terms energy: -153.935168 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -579.407296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.407296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815635 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.001 local terms energy: -153.339349 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -49.023 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -560.523041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.523041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.763866 (E_RNA) where: Base-Base interactions energy: -421.949 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.016 local terms energy: -138.799280 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -515.124909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.124909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.170327 (E_RNA) where: Base-Base interactions energy: -376.404 where: short stacking energy: -135.570 Base-Backbone interact. energy: -0.424 local terms energy: -141.968562 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -562.478395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.478395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863754 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.281 local terms energy: -150.353601 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -552.859929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.176002 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.004 local terms energy: -143.052806 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -613.297650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.297650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.351098 (E_RNA) where: Base-Base interactions energy: -452.927 where: short stacking energy: -174.039 Base-Backbone interact. energy: -0.001 local terms energy: -161.471386 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -52.412 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -598.828282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.196571 (E_RNA) where: Base-Base interactions energy: -440.102 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.241 local terms energy: -158.853811 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -598.763992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.763992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.141706 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.000 local terms energy: -158.041694 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -587.698659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.698659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995978 (E_RNA) where: Base-Base interactions energy: -423.203 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.221 local terms energy: -164.572247 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -50.840 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -583.822377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.822377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.253495 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.008 local terms energy: -154.424310 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -51.846 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -582.425909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.425909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.908643 (E_RNA) where: Base-Base interactions energy: -439.257 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.164 local terms energy: -143.488091 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -47.673 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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -512.975635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.135872 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -136.805 Base-Backbone interact. energy: 2.001 local terms energy: -129.415776 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 5.160 (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: 414 Temperature: 1.250000 Total energy: -562.135168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.135168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512866 (E_RNA) where: Base-Base interactions energy: -418.293 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.002 local terms energy: -144.218230 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -566.830218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643862 (E_RNA) where: Base-Base interactions energy: -418.544 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.044 local terms energy: -149.591393 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -565.476367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.900023 (E_RNA) where: Base-Base interactions energy: -425.009 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.005 local terms energy: -140.886481 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -605.618417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.618417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.742114 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.000 local terms energy: -166.620887 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -606.808892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.167608 (E_RNA) where: Base-Base interactions energy: -447.196 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.011 local terms energy: -159.960392 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -598.502319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.631710 (E_RNA) where: Base-Base interactions energy: -438.990 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.000 local terms energy: -159.641339 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -51.389 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -584.912937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.021681 (E_RNA) where: Base-Base interactions energy: -435.825 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.023 local terms energy: -149.173508 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -599.795679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088842 (E_RNA) where: Base-Base interactions energy: -442.900 where: short stacking energy: -170.303 Base-Backbone interact. energy: -0.000 local terms energy: -157.188536 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -582.168736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.168736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.438082 (E_RNA) where: Base-Base interactions energy: -432.250 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.006 local terms energy: -150.182396 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -523.060805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.060805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.953790 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -144.700 Base-Backbone interact. energy: 0.799 local terms energy: -132.104217 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -563.644273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.917148 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -151.691 Base-Backbone interact. energy: -0.001 local terms energy: -157.691790 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -558.010317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.211220 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.128 local terms energy: -140.489671 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -537.333581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.987051 (E_RNA) where: Base-Base interactions energy: -402.263 where: short stacking energy: -151.917 Base-Backbone interact. energy: -0.377 local terms energy: -135.346916 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.299573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.299573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.408892 (E_RNA) where: Base-Base interactions energy: -445.611 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.002 local terms energy: -162.796350 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -49.715 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -600.872572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.985280 (E_RNA) where: Base-Base interactions energy: -441.793 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.575 local terms energy: -158.617110 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -48.337 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: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -598.342192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476887 (E_RNA) where: Base-Base interactions energy: -442.754 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.042 local terms energy: -155.681169 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -589.743003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.743003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.020038 (E_RNA) where: Base-Base interactions energy: -434.994 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.003 local terms energy: -155.022862 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -589.004154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.004154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.082596 (E_RNA) where: Base-Base interactions energy: -438.683 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.000 local terms energy: -150.399273 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -585.739130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.851324 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.001 local terms energy: -154.263905 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -49.409 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -564.240421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.240421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.068947 (E_RNA) where: Base-Base interactions energy: -411.871 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.211 local terms energy: -152.986803 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -508.111792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.111792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.476043 (E_RNA) where: Base-Base interactions energy: -374.377 where: short stacking energy: -139.231 Base-Backbone interact. energy: -1.063 local terms energy: -134.035463 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -565.196509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.511693 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.001 local terms energy: -148.777168 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -538.313488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.313488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.555212 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -152.803 Base-Backbone interact. energy: -0.015 local terms energy: -138.757877 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -610.743841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.743841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.891189 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.217 local terms energy: -168.642956 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -608.619206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.742074 (E_RNA) where: Base-Base interactions energy: -446.499 where: short stacking energy: -173.133 Base-Backbone interact. energy: -0.001 local terms energy: -162.241909 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -52.670 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -606.306960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.306960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.431666 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.000 local terms energy: -165.442691 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.303 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: 417 Temperature: 1.050000 Total energy: -591.784088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.784088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.912578 (E_RNA) where: Base-Base interactions energy: -431.512 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.156 local terms energy: -160.244726 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -51.707 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: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -585.789293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.970428 (E_RNA) where: Base-Base interactions energy: -441.972 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.042 local terms energy: -143.956703 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -580.397505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683002 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.001 local terms energy: -147.377806 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -49.131 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -569.514294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.937867 (E_RNA) where: Base-Base interactions energy: -427.564 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.001 local terms energy: -142.372430 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.775 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: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -562.456202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.456202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.859896 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.005 local terms energy: -143.008593 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -498.757674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.757674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.564390 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -137.605 Base-Backbone interact. energy: 0.215 local terms energy: -131.346725 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -556.002527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.002527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322517 (E_RNA) where: Base-Base interactions energy: -427.889 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.176 local terms energy: -128.368341 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -611.322116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.322116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.624656 (E_RNA) where: Base-Base interactions energy: -435.278 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.000 local terms energy: -176.346168 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -609.649049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112168 (E_RNA) where: Base-Base interactions energy: -443.483 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.000 local terms energy: -166.629273 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -599.625444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.625444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.758974 (E_RNA) where: Base-Base interactions energy: -434.993 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.010 local terms energy: -164.755530 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -595.580385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.036801 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -165.467 Base-Backbone interact. energy: -0.000 local terms energy: -160.909365 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -584.557947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.557947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.741949 (E_RNA) where: Base-Base interactions energy: -429.377 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.392 local terms energy: -154.973212 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -583.176444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.176444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.384671 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.006 local terms energy: -158.186894 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -50.480 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: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -569.766497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.766497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.325556 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.240 local terms energy: -154.441419 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -575.017401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509420 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -158.468 Base-Backbone interact. energy: -0.006 local terms energy: -160.378059 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -543.560433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.560433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.067446 (E_RNA) where: Base-Base interactions energy: -400.918 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.003 local terms energy: -143.146070 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -47.941 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -482.078798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.137023 (E_RNA) where: Base-Base interactions energy: -365.292 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.062 local terms energy: -122.783189 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -39.692 Dist. restrs. and SS energy: 6.058 (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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -610.843709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.843709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.867706 (E_RNA) where: Base-Base interactions energy: -444.277 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.164 local terms energy: -166.426718 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -51.448 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -603.668743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.668743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.939489 (E_RNA) where: Base-Base interactions energy: -443.075 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.000 local terms energy: -160.864337 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -594.774631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.774631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057463 (E_RNA) where: Base-Base interactions energy: -439.059 where: short stacking energy: -169.427 Base-Backbone interact. energy: -0.002 local terms energy: -155.996342 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -591.887618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.887618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116455 (E_RNA) where: Base-Base interactions energy: -432.821 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.001 local terms energy: -159.295040 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -47.754 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: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -580.457508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.457508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.703490 (E_RNA) where: Base-Base interactions energy: -426.959 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.126 local terms energy: -153.617631 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -30.629 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -48.266 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: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -575.305261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.508470 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.035 local terms energy: -139.415532 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -571.198523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.198523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.726082 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.404 local terms energy: -151.008876 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -45.111 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -560.783932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.100164 (E_RNA) where: Base-Base interactions energy: -418.597 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.001 local terms energy: -142.502551 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -547.798997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.798997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.101576 (E_RNA) where: Base-Base interactions energy: -403.623 where: short stacking energy: -150.889 Base-Backbone interact. energy: -0.246 local terms energy: -147.558536 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.326 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -490.783892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.783892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.274507 (E_RNA) where: Base-Base interactions energy: -377.507 where: short stacking energy: -143.016 Base-Backbone interact. energy: 0.494 local terms energy: -115.261410 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -605.862149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.862149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152978 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.000 local terms energy: -161.489243 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -605.758769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898737 (E_RNA) where: Base-Base interactions energy: -439.330 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.003 local terms energy: -166.566276 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.354 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: 420 Temperature: 1.000000 Total energy: -597.945166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.945166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169364 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.009 local terms energy: -157.944878 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.426 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -588.784340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.784340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123412 (E_RNA) where: Base-Base interactions energy: -425.368 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.363 local terms energy: -163.392741 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -592.716988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.716988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.281508 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.018 local terms energy: -160.950403 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -561.005966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.299828 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.000 local terms energy: -145.531249 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -563.877823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.877823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.124318 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -156.662 Base-Backbone interact. energy: 3.222 local terms energy: -154.620082 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -36.546 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.072 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: 420 Temperature: 1.250000 Total energy: -566.227322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.227322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.395889 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -159.506 Base-Backbone interact. energy: -0.042 local terms energy: -135.329866 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -50.599 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -540.341873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.341873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.735474 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.302 local terms energy: -132.425734 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -496.023907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.023907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178925 (E_RNA) where: Base-Base interactions energy: -376.106 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.427 local terms energy: -120.646280 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -606.358671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.358671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.881545 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.001 local terms energy: -161.042337 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -607.522065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.522065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.690822 (E_RNA) where: Base-Base interactions energy: -444.285 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.283 local terms energy: -163.121935 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -48.193 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: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -606.226388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.226388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.444226 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.122 local terms energy: -164.231063 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -49.896 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: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -589.032256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.363097 (E_RNA) where: Base-Base interactions energy: -427.497 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.001 local terms energy: -161.865663 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -589.419775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582936 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.001 local terms energy: -161.418306 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.954 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: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -571.432757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.432757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.679224 (E_RNA) where: Base-Base interactions energy: -421.705 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.024 local terms energy: -149.950092 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -48.712 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: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -558.745258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.745258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.028680 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.058 local terms energy: -140.302412 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -555.653302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.350034 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.012 local terms energy: -135.728949 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -555.339402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.339402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.705617 (E_RNA) where: Base-Base interactions energy: -420.001 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.001 local terms energy: -135.703483 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -494.256288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.256288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.055463 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -134.559 Base-Backbone interact. energy: 0.028 local terms energy: -124.634202 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -612.656780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.656780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.954884 (E_RNA) where: Base-Base interactions energy: -449.257 where: short stacking energy: -175.376 Base-Backbone interact. energy: -0.002 local terms energy: -163.696555 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.145954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.145954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.343031 (E_RNA) where: Base-Base interactions energy: -443.813 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.003 local terms energy: -163.527492 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -49.632 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: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -604.967410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.967410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226783 (E_RNA) where: Base-Base interactions energy: -446.410 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.280 local terms energy: -158.536336 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -593.372831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889595 (E_RNA) where: Base-Base interactions energy: -430.785 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.003 local terms energy: -163.101734 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -48.842 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -583.614706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.614706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.847887 (E_RNA) where: Base-Base interactions energy: -431.517 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.004 local terms energy: -152.327072 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -50.262 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: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -573.997404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.997404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.289549 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -166.280 Base-Backbone interact. energy: -0.001 local terms energy: -141.247614 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -550.050683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.050683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300220 (E_RNA) where: Base-Base interactions energy: -419.260 where: short stacking energy: -157.955 Base-Backbone interact. energy: -0.106 local terms energy: -133.671102 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -557.161929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.161929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.659697 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -153.481 Base-Backbone interact. energy: -0.001 local terms energy: -147.248117 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -553.166643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.506168 (E_RNA) where: Base-Base interactions energy: -411.922 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.001 local terms energy: -141.582546 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -503.093556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.093556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.369310 (E_RNA) where: Base-Base interactions energy: -374.450 where: short stacking energy: -133.294 Base-Backbone interact. energy: 0.472 local terms energy: -129.390947 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -611.837395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.837395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918764 (E_RNA) where: Base-Base interactions energy: -449.964 where: short stacking energy: -172.071 Base-Backbone interact. energy: -0.000 local terms energy: -161.954458 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -605.439727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.439727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.687558 (E_RNA) where: Base-Base interactions energy: -436.662 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.375 local terms energy: -168.650071 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -599.394538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.394538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.589777 (E_RNA) where: Base-Base interactions energy: -439.949 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.042 local terms energy: -159.599129 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -51.249 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: 423 Temperature: 1.050000 Total energy: -586.022069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.022069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.214381 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.058 local terms energy: -157.398547 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -587.077611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.077611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.173843 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.211 local terms energy: -152.772688 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -48.539 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -570.744982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.744982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.968731 (E_RNA) where: Base-Base interactions energy: -426.780 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.003 local terms energy: -145.185918 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -554.454061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.838961 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.002 local terms energy: -139.886689 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -559.206392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.206392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412784 (E_RNA) where: Base-Base interactions energy: -415.457 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.003 local terms energy: -143.952085 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -47.322 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: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -551.568578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.568578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.729144 (E_RNA) where: Base-Base interactions energy: -410.317 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.076 local terms energy: -141.335417 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -509.941947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.941947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537480 (E_RNA) where: Base-Base interactions energy: -375.727 where: short stacking energy: -138.743 Base-Backbone interact. energy: 1.592 local terms energy: -137.582590 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -610.987495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.271612 (E_RNA) where: Base-Base interactions energy: -444.649 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.001 local terms energy: -166.621140 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -51.143 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: 424 Temperature: 0.950000 Total energy: -601.892876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.892876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.969911 (E_RNA) where: Base-Base interactions energy: -447.646 where: short stacking energy: -174.689 Base-Backbone interact. energy: -0.002 local terms energy: -154.321481 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -590.085798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.085798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.230867 (E_RNA) where: Base-Base interactions energy: -441.057 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.001 local terms energy: -149.438798 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -588.825192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.825192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.093733 (E_RNA) where: Base-Base interactions energy: -434.877 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.064 local terms energy: -154.461321 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -587.653090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.653090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.087938 (E_RNA) where: Base-Base interactions energy: -433.803 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -154.283451 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -49.256 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -570.229708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.229708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.810010 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -161.772 Base-Backbone interact. energy: -0.001 local terms energy: -148.735931 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -568.547082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897296 (E_RNA) where: Base-Base interactions energy: -424.027 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.001 local terms energy: -146.700387 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -549.189029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.189029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479342 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -147.663 Base-Backbone interact. energy: -0.001 local terms energy: -143.142696 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -565.599990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.599990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200195 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.159 local terms energy: -151.287972 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -506.103819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.103819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.411431 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -139.187 Base-Backbone interact. energy: -0.228 local terms energy: -137.618056 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -603.270734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.270734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.381530 (E_RNA) where: Base-Base interactions energy: -441.445 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.000 local terms energy: -161.936814 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.311 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: 425 Temperature: 0.950000 Total energy: -603.236844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.255572 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.001 local terms energy: -162.303146 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.012 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: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -583.187508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.450558 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.001 local terms energy: -147.610028 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -51.282 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: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -587.941797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.436589 (E_RNA) where: Base-Base interactions energy: -433.157 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.003 local terms energy: -155.276747 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.753 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: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -580.439781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.439781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927860 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.040 local terms energy: -156.442562 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -580.997744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.997744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.473153 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -163.942 Base-Backbone interact. energy: -0.002 local terms energy: -158.817632 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -581.442091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.442091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.625181 (E_RNA) where: Base-Base interactions energy: -434.568 where: short stacking energy: -167.608 Base-Backbone interact. energy: -0.001 local terms energy: -147.056191 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -558.186483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.186483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.601913 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -157.255 Base-Backbone interact. energy: -0.005 local terms energy: -145.840975 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -44.653 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -540.991104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.991104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414713 (E_RNA) where: Base-Base interactions energy: -397.412 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.004 local terms energy: -143.998580 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -525.899188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.899188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.644667 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -142.308 Base-Backbone interact. energy: 0.315 local terms energy: -134.181775 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -610.834184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.834184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.056341 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -170.663 Base-Backbone interact. energy: -0.015 local terms energy: -170.266102 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -51.629 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: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.073170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.293959 (E_RNA) where: Base-Base interactions energy: -452.343 where: short stacking energy: -174.630 Base-Backbone interact. energy: -0.158 local terms energy: -148.424875 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.221 (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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -594.838125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.838125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.295130 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.004 local terms energy: -155.709369 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -578.726074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.726074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.531756 (E_RNA) where: Base-Base interactions energy: -439.971 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.160 local terms energy: -139.771209 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -581.532994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.532994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680883 (E_RNA) where: Base-Base interactions energy: -430.569 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.086 local terms energy: -151.025892 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -578.883022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.597277 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.005 local terms energy: -162.201135 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -570.525078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.107976 (E_RNA) where: Base-Base interactions energy: -408.502 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.008 local terms energy: -162.597719 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -49.600 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -570.513447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.513447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.159032 (E_RNA) where: Base-Base interactions energy: -417.771 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.333 local terms energy: -153.054593 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -518.448550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.448550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.062123 (E_RNA) where: Base-Base interactions energy: -401.571 where: short stacking energy: -149.220 Base-Backbone interact. energy: 0.499 local terms energy: -117.990192 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -42.443 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: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -530.943643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.943643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.429960 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.009 local terms energy: -133.635774 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -616.381153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.381153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828120 (E_RNA) where: Base-Base interactions energy: -446.145 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.000 local terms energy: -170.682512 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -603.122968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.122968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.270945 (E_RNA) where: Base-Base interactions energy: -435.909 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.002 local terms energy: -167.359907 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -50.292 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: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -596.817230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.817230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986049 (E_RNA) where: Base-Base interactions energy: -441.209 where: short stacking energy: -167.217 Base-Backbone interact. energy: -0.001 local terms energy: -155.776240 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -594.113779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.113779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.294167 (E_RNA) where: Base-Base interactions energy: -442.865 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.000 local terms energy: -151.429046 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -47.775 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: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -576.899893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.899893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271388 (E_RNA) where: Base-Base interactions energy: -421.055 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.053 local terms energy: -157.766036 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -584.895821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.895821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.318200 (E_RNA) where: Base-Base interactions energy: -431.126 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.006 local terms energy: -154.186263 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -566.351220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.125194 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.001 local terms energy: -151.383507 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -566.564321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.564321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.729908 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -163.944 Base-Backbone interact. energy: -0.001 local terms energy: -143.563061 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -49.008 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: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -530.311694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.311694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.325985 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -140.217 Base-Backbone interact. energy: -0.288 local terms energy: -147.227836 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -43.581 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -529.336697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.336697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.109511 (E_RNA) where: Base-Base interactions energy: -388.550 where: short stacking energy: -145.222 Base-Backbone interact. energy: -0.003 local terms energy: -141.556916 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -616.935010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.935010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.352689 (E_RNA) where: Base-Base interactions energy: -444.495 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.001 local terms energy: -172.856408 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.768 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -600.992868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.103246 (E_RNA) where: Base-Base interactions energy: -435.974 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.005 local terms energy: -165.124109 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -588.489343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.489343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.774097 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.002 local terms energy: -150.154104 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -587.908524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.106480 (E_RNA) where: Base-Base interactions energy: -432.874 where: short stacking energy: -166.918 Base-Backbone interact. energy: -0.001 local terms energy: -155.231881 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -589.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.726612 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.240 local terms energy: -164.172983 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -574.926173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.926173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.146540 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.080 local terms energy: -155.670236 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -568.086445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550387 (E_RNA) where: Base-Base interactions energy: -426.340 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.001 local terms energy: -142.209729 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -47.164 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -577.004546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.004546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.332074 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.003 local terms energy: -139.830782 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -546.082299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.325615 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.604 local terms energy: -135.567547 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -524.735175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.735175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.495105 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -155.551 Base-Backbone interact. energy: 1.077 local terms energy: -121.942660 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -618.327970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.327970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.614245 (E_RNA) where: Base-Base interactions energy: -448.869 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.006 local terms energy: -169.739249 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -51.839 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: 429 Temperature: 0.950000 Total energy: -598.700756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.815441 (E_RNA) where: Base-Base interactions energy: -432.333 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.163 local terms energy: -166.664929 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -32.919 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -605.616379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.616379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.771219 (E_RNA) where: Base-Base interactions energy: -442.635 where: short stacking energy: -172.305 Base-Backbone interact. energy: -0.000 local terms energy: -163.136381 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -49.999 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: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -587.785602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.785602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.092533 (E_RNA) where: Base-Base interactions energy: -437.123 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -151.013773 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -597.861596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.213170 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.001 local terms energy: -165.009479 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -52.795 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: 429 Temperature: 1.150000 Total energy: -573.185405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.185405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.528339 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.003 local terms energy: -152.189239 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -558.720234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.720234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.086752 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -155.239 Base-Backbone interact. energy: -0.067 local terms energy: -144.018665 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -570.020964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.020964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.328978 (E_RNA) where: Base-Base interactions energy: -422.497 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.001 local terms energy: -147.830705 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -49.228 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: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -543.680911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.680911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.041603 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.575 local terms energy: -134.806697 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -43.565 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -519.304470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.304470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468141 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -146.536 Base-Backbone interact. energy: 0.490 local terms energy: -135.484558 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -613.235333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.235333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.619023 (E_RNA) where: Base-Base interactions energy: -446.811 where: short stacking energy: -171.834 Base-Backbone interact. energy: -0.217 local terms energy: -166.591175 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -605.725257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.725257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.094186 (E_RNA) where: Base-Base interactions energy: -447.797 where: short stacking energy: -173.268 Base-Backbone interact. energy: -0.000 local terms energy: -158.296413 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -593.553975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847668 (E_RNA) where: Base-Base interactions energy: -440.516 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.083 local terms energy: -153.248340 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -50.419 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: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -597.371074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.371074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.622330 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.334 local terms energy: -152.149652 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.048 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -595.937727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.937727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.221002 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.001 local terms energy: -158.769969 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -576.685863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.853870 (E_RNA) where: Base-Base interactions energy: -430.163 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.000 local terms energy: -146.690600 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.953 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -577.189738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.189738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.366233 (E_RNA) where: Base-Base interactions energy: -425.477 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.001 local terms energy: -152.084633 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -549.520115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.520115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036944 (E_RNA) where: Base-Base interactions energy: -411.329 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.173 local terms energy: -138.535086 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -548.498918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.498918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.117541 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.726 local terms energy: -134.548573 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -514.775781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.775781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.455346 (E_RNA) where: Base-Base interactions energy: -388.491 where: short stacking energy: -141.217 Base-Backbone interact. energy: 0.847 local terms energy: -127.811156 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -38.961 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -614.377183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.377183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.535017 (E_RNA) where: Base-Base interactions energy: -455.528 where: short stacking energy: -178.428 Base-Backbone interact. energy: -0.042 local terms energy: -158.964811 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -596.637398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.637398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.850289 (E_RNA) where: Base-Base interactions energy: -441.202 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.001 local terms energy: -155.648016 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -598.733301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.733301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958381 (E_RNA) where: Base-Base interactions energy: -433.502 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.002 local terms energy: -165.455139 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -48.997 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -592.233593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.233593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.343097 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.001 local terms energy: -148.856395 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -585.823635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.823635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.249376 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -166.318 Base-Backbone interact. energy: -0.000 local terms energy: -157.407171 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -570.164083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.164083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.510116 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.001 local terms energy: -143.828576 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -573.227506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.227506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.343949 (E_RNA) where: Base-Base interactions energy: -415.901 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -157.442224 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -51.105 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -567.351536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.351536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797800 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.029 local terms energy: -145.834114 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -546.880224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.880224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.274024 (E_RNA) where: Base-Base interactions energy: -402.438 where: short stacking energy: -152.674 Base-Backbone interact. energy: -0.025 local terms energy: -145.250223 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.394 (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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -511.995352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.696733 (E_RNA) where: Base-Base interactions energy: -385.372 where: short stacking energy: -146.348 Base-Backbone interact. energy: 0.472 local terms energy: -127.797042 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -608.236300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.493799 (E_RNA) where: Base-Base interactions energy: -444.087 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.000 local terms energy: -164.406764 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -597.652497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.652497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.813017 (E_RNA) where: Base-Base interactions energy: -433.931 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.041 local terms energy: -164.062685 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -599.480366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.480366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.745278 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.003 local terms energy: -163.920032 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -593.955209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.955209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.055580 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.002 local terms energy: -156.614312 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -576.036489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.036489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.298578 (E_RNA) where: Base-Base interactions energy: -411.417 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.018 local terms energy: -164.864250 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -569.778277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.778277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.974809 (E_RNA) where: Base-Base interactions energy: -425.923 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.001 local terms energy: -144.425947 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -571.952577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706999 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.006 local terms energy: -151.612285 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -576.408653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.408653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.605493 (E_RNA) where: Base-Base interactions energy: -421.756 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.002 local terms energy: -154.847601 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -509.898171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.898171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.279837 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -143.928 Base-Backbone interact. energy: 0.655 local terms energy: -126.247321 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -535.489175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.489175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.770869 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -150.801 Base-Backbone interact. energy: 0.039 local terms energy: -128.792823 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -616.012755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.012755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.199999 (E_RNA) where: Base-Base interactions energy: -450.621 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.314 local terms energy: -165.333315 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -600.823223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.823223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.947872 (E_RNA) where: Base-Base interactions energy: -446.328 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.042 local terms energy: -154.577589 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -601.638932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821664 (E_RNA) where: Base-Base interactions energy: -448.702 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.001 local terms energy: -153.118815 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.643 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -592.752174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.752174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.910383 (E_RNA) where: Base-Base interactions energy: -442.716 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.002 local terms energy: -150.191689 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -50.195 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: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -587.108835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.108835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397227 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.001 local terms energy: -151.662696 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -47.261 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: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -579.456299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.456299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.773215 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -164.333 Base-Backbone interact. energy: -0.001 local terms energy: -151.592488 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -577.481319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812640 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.170 local terms energy: -156.907923 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -47.820 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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -568.083495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.083495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.021083 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.004 local terms energy: -154.644599 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -51.609 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -506.193580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.193580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.914055 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -144.791 Base-Backbone interact. energy: 0.839 local terms energy: -117.298183 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -529.184290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.184290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.522488 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.018 local terms energy: -135.108926 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -611.707597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.707597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.918130 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -172.112 Base-Backbone interact. energy: -0.003 local terms energy: -165.021656 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -601.596979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.596979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.960172 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -170.862 Base-Backbone interact. energy: -0.211 local terms energy: -160.536349 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.771 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -590.651258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.651258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234894 (E_RNA) where: Base-Base interactions energy: -437.045 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.000 local terms energy: -154.189574 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -593.698880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032619 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -168.833 Base-Backbone interact. energy: -0.001 local terms energy: -158.211104 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -46.792 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -579.273758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493395 (E_RNA) where: Base-Base interactions energy: -430.496 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.008 local terms energy: -149.251979 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -50.096 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -581.206044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.498891 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -162.041 Base-Backbone interact. energy: -0.280 local terms energy: -155.396657 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -577.683884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.462264 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.002 local terms energy: -156.749518 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: -48.792 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -563.450744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.450744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.101811 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.001 local terms energy: -150.555785 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -49.293 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -558.852262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.852262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.657647 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.004 local terms energy: -146.429278 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -491.794231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.794231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.504997 (E_RNA) where: Base-Base interactions energy: -367.289 where: short stacking energy: -133.259 Base-Backbone interact. energy: -1.238 local terms energy: -126.820772 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 2.711 (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: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -615.581208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.581208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.663948 (E_RNA) where: Base-Base interactions energy: -446.260 where: short stacking energy: -171.251 Base-Backbone interact. energy: -0.002 local terms energy: -169.402583 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -33.580 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -601.390530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.390530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.721266 (E_RNA) where: Base-Base interactions energy: -447.292 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.001 local terms energy: -154.428004 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.145 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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.943014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.943014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.102843 (E_RNA) where: Base-Base interactions energy: -443.457 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.012 local terms energy: -150.868167 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -575.002454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.361531 (E_RNA) where: Base-Base interactions energy: -423.082 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.019 local terms energy: -152.443052 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -588.995268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.995268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108967 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -163.042 Base-Backbone interact. energy: -0.001 local terms energy: -157.192535 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -590.571392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789417 (E_RNA) where: Base-Base interactions energy: -435.446 where: short stacking energy: -171.244 Base-Backbone interact. energy: -0.043 local terms energy: -155.301231 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -568.236131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.236131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.640401 (E_RNA) where: Base-Base interactions energy: -412.588 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.001 local terms energy: -156.051883 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -557.622884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.622884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536381 (E_RNA) where: Base-Base interactions energy: -420.360 where: short stacking energy: -164.384 Base-Backbone interact. energy: -0.030 local terms energy: -138.611386 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -551.784645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.784645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298532 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.002 local terms energy: -146.448440 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -519.420118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.420118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.834934 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -138.543 Base-Backbone interact. energy: 0.792 local terms energy: -128.705564 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -606.895092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.895092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.916010 (E_RNA) where: Base-Base interactions energy: -444.831 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.002 local terms energy: -162.494984 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -605.091374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166084 (E_RNA) where: Base-Base interactions energy: -439.256 where: short stacking energy: -168.495 Base-Backbone interact. energy: -0.593 local terms energy: -165.317536 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -52.194 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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -591.206352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.206352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.937804 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.047 local terms energy: -156.091059 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -47.458 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: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -593.959505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.959505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.049718 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.157 local terms energy: -163.471891 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -587.368915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.368915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.800053 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -165.775 Base-Backbone interact. energy: -0.000 local terms energy: -157.332320 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -583.134597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.134597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.365202 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.002 local terms energy: -156.034752 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -48.626 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: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -558.327833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.426685 (E_RNA) where: Base-Base interactions energy: -417.353 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.009 local terms energy: -141.065167 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -561.926920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.926920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332969 (E_RNA) where: Base-Base interactions energy: -416.725 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.002 local terms energy: -145.605291 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.400 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: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -549.083350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.083350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.972591 (E_RNA) where: Base-Base interactions energy: -415.570 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.142 local terms energy: -134.260585 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -49.638 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -513.378648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.378648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.375773 (E_RNA) where: Base-Base interactions energy: -385.303 where: short stacking energy: -145.129 Base-Backbone interact. energy: 2.886 local terms energy: -131.958867 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -40.065 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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -608.526630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.526630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.772920 (E_RNA) where: Base-Base interactions energy: -434.388 where: short stacking energy: -169.907 Base-Backbone interact. energy: -0.041 local terms energy: -174.596441 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -599.261625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.261625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507160 (E_RNA) where: Base-Base interactions energy: -427.774 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.001 local terms energy: -172.783726 where: bonds (distance) C4'-P energy: -33.747 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -583.144497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.304257 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.003 local terms energy: -149.032450 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -590.479551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.479551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.776371 (E_RNA) where: Base-Base interactions energy: -433.888 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.001 local terms energy: -156.887388 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -47.125 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: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -586.415103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.696112 (E_RNA) where: Base-Base interactions energy: -428.380 where: short stacking energy: -163.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.315064 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -581.783984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.783984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.109626 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.001 local terms energy: -157.544946 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -559.685419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.685419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.989912 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.003 local terms energy: -143.010037 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -568.790607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.790607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463969 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -161.901 Base-Backbone interact. energy: -0.047 local terms energy: -146.469077 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -559.227586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.227586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426990 (E_RNA) where: Base-Base interactions energy: -418.097 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.002 local terms energy: -141.328568 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -49.128 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: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -515.301171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.301171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.140532 (E_RNA) where: Base-Base interactions energy: -393.827 where: short stacking energy: -145.720 Base-Backbone interact. energy: 3.487 local terms energy: -125.800523 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -614.261075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.261075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.467015 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.002 local terms energy: -175.127514 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -51.730 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -609.683470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.683470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.977892 (E_RNA) where: Base-Base interactions energy: -447.483 where: short stacking energy: -174.904 Base-Backbone interact. energy: -0.177 local terms energy: -162.317200 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -593.196933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.196933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310717 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.013 local terms energy: -154.115926 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -581.437468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.772762 (E_RNA) where: Base-Base interactions energy: -428.495 where: short stacking energy: -165.507 Base-Backbone interact. energy: -0.001 local terms energy: -157.710104 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -587.800872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.726540 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.075490 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -582.390271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.390271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.597460 (E_RNA) where: Base-Base interactions energy: -436.917 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.004 local terms energy: -145.675779 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -49.348 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.947784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.947784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.319487 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -160.560 Base-Backbone interact. energy: 0.275 local terms energy: -144.735947 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -566.056640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.797417 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.046 local terms energy: -147.957231 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -557.460183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.460183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.021198 (E_RNA) where: Base-Base interactions energy: -409.626 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.021 local terms energy: -148.374281 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -47.439 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -499.688617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.688617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.331892 (E_RNA) where: Base-Base interactions energy: -379.056 where: short stacking energy: -138.440 Base-Backbone interact. energy: 3.006 local terms energy: -124.603453 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -609.668119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.668119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.835907 (E_RNA) where: Base-Base interactions energy: -436.487 where: short stacking energy: -170.181 Base-Backbone interact. energy: -0.001 local terms energy: -176.159723 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -603.740187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.740187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.795762 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -167.539 Base-Backbone interact. energy: -0.003 local terms energy: -162.247944 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -596.648329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.112989 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.002 local terms energy: -161.792906 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -591.586047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.696060 (E_RNA) where: Base-Base interactions energy: -440.775 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.415 local terms energy: -150.505807 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -577.325158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.482385 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.302 local terms energy: -156.467684 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.812 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -580.001976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.242552 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.288 local terms energy: -152.646415 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -566.611867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.611867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922596 (E_RNA) where: Base-Base interactions energy: -412.886 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.005 local terms energy: -156.006073 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -50.021 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.974 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -572.160252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487742 (E_RNA) where: Base-Base interactions energy: -427.494 where: short stacking energy: -157.262 Base-Backbone interact. energy: -0.001 local terms energy: -144.992287 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -559.796175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.796175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.037511 (E_RNA) where: Base-Base interactions energy: -411.930 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.003 local terms energy: -148.103901 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -47.108 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -501.065700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.065700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656293 (E_RNA) where: Base-Base interactions energy: -367.884 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.489 local terms energy: -134.506924 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -606.017351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.017351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142243 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.002 local terms energy: -167.942580 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -602.343489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.343489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.463403 (E_RNA) where: Base-Base interactions energy: -440.723 where: short stacking energy: -164.776 Base-Backbone interact. energy: -0.123 local terms energy: -161.617162 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -50.647 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: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -601.554904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.554904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.078229 (E_RNA) where: Base-Base interactions energy: -437.567 where: short stacking energy: -173.631 Base-Backbone interact. energy: -0.616 local terms energy: -163.895321 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -588.837570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.837570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078659 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.001 local terms energy: -158.075124 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -578.631556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.631556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.943504 (E_RNA) where: Base-Base interactions energy: -425.572 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.752 local terms energy: -152.619860 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -580.924248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.924248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337900 (E_RNA) where: Base-Base interactions energy: -426.991 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.007 local terms energy: -154.577675 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -567.065997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.065997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.312306 (E_RNA) where: Base-Base interactions energy: -426.212 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.001 local terms energy: -141.727002 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -558.276034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.276034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.784020 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.014 local terms energy: -141.983954 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -554.529583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.529583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.932464 (E_RNA) where: Base-Base interactions energy: -414.200 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.006 local terms energy: -140.726857 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -484.078722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.078722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.079284 (E_RNA) where: Base-Base interactions energy: -369.652 where: short stacking energy: -138.136 Base-Backbone interact. energy: -1.324 local terms energy: -114.103480 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -37.907 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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -607.943276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.943276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061535 (E_RNA) where: Base-Base interactions energy: -437.499 where: short stacking energy: -168.903 Base-Backbone interact. energy: -0.004 local terms energy: -170.558333 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -50.811 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -606.891157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.891157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311495 (E_RNA) where: Base-Base interactions energy: -445.385 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.122 local terms energy: -161.804462 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -49.643 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -596.402620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.402620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.508824 (E_RNA) where: Base-Base interactions energy: -434.579 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.007 local terms energy: -162.368293 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.573279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.573279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.960756 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.044 local terms energy: -154.242041 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -582.305315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648263 (E_RNA) where: Base-Base interactions energy: -439.463 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.001 local terms energy: -146.225076 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -587.521857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.521857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.775847 (E_RNA) where: Base-Base interactions energy: -437.362 where: short stacking energy: -168.844 Base-Backbone interact. energy: -0.001 local terms energy: -150.706013 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -573.872832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.872832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.134852 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.158 local terms energy: -157.455961 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -561.749893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.749893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.618247 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -160.968 Base-Backbone interact. energy: -0.575 local terms energy: -138.381838 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -547.645250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.645250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.018028 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.225 local terms energy: -136.426768 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -487.353668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.353668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.316689 (E_RNA) where: Base-Base interactions energy: -365.302 where: short stacking energy: -138.305 Base-Backbone interact. energy: 2.146 local terms energy: -126.574727 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -618.092095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.092095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.335098 (E_RNA) where: Base-Base interactions energy: -454.420 where: short stacking energy: -176.594 Base-Backbone interact. energy: -0.001 local terms energy: -163.914413 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -51.720 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: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -610.362268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.362268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.491373 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -173.645 Base-Backbone interact. energy: -0.001 local terms energy: -164.929314 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -590.691838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.691838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.003313 (E_RNA) where: Base-Base interactions energy: -439.663 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.001 local terms energy: -152.957717 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -588.578190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.578190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.804752 (E_RNA) where: Base-Base interactions energy: -437.848 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.001 local terms energy: -152.129592 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -589.119195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.352709 (E_RNA) where: Base-Base interactions energy: -443.911 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.157 local terms energy: -145.514481 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -576.291279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.291279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.004325 (E_RNA) where: Base-Base interactions energy: -432.609 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.242 local terms energy: -145.130651 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -571.378597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.378597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766071 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -159.395 Base-Backbone interact. energy: -0.003 local terms energy: -151.725339 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -570.877600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.877600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.253502 (E_RNA) where: Base-Base interactions energy: -422.565 where: short stacking energy: -158.427 Base-Backbone interact. energy: -0.083 local terms energy: -148.605985 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -556.518794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.518794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.867855 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.001 local terms energy: -139.660041 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -480.885694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.885694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.010070 (E_RNA) where: Base-Base interactions energy: -359.820 where: short stacking energy: -135.327 Base-Backbone interact. energy: -1.028 local terms energy: -124.162063 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 4.124 (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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -611.339822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.339822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.511482 (E_RNA) where: Base-Base interactions energy: -443.763 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.411 local terms energy: -167.337273 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -607.891592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.891592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.032788 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.001 local terms energy: -165.589456 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -589.397131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.397131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.722263 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -161.686 Base-Backbone interact. energy: -0.002 local terms energy: -161.741718 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.608 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: 443 Temperature: 1.050000 Total energy: -593.679844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.679844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782562 (E_RNA) where: Base-Base interactions energy: -430.658 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.786 local terms energy: -162.338940 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -585.867084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897332 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.001 local terms energy: -153.842161 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -580.761727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.761727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.397343 (E_RNA) where: Base-Base interactions energy: -430.543 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.083 local terms energy: -150.771608 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -50.049 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: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -573.000616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.000616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.283952 (E_RNA) where: Base-Base interactions energy: -433.394 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.002 local terms energy: -139.888638 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.420 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: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -562.852046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.852046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.073374 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.130 local terms energy: -148.790289 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -547.617251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.109038 (E_RNA) where: Base-Base interactions energy: -403.455 where: short stacking energy: -157.306 Base-Backbone interact. energy: -0.020 local terms energy: -144.633765 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -499.611224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.611224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698669 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.073 local terms energy: -124.518498 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -615.646347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.646347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.710367 (E_RNA) where: Base-Base interactions energy: -457.996 where: short stacking energy: -176.946 Base-Backbone interact. energy: -0.001 local terms energy: -157.713468 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -48.633 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -610.793801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.793801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.114885 (E_RNA) where: Base-Base interactions energy: -443.496 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.001 local terms energy: -167.618018 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -590.404900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.404900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440531 (E_RNA) where: Base-Base interactions energy: -439.322 where: short stacking energy: -168.073 Base-Backbone interact. energy: -0.001 local terms energy: -151.118032 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -588.465781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755548 (E_RNA) where: Base-Base interactions energy: -443.801 where: short stacking energy: -168.943 Base-Backbone interact. energy: -0.000 local terms energy: -144.953738 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.036 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: 444 Temperature: 1.100000 Total energy: -586.283456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.283456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.445163 (E_RNA) where: Base-Base interactions energy: -434.272 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.002 local terms energy: -152.170531 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.598 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: 444 Temperature: 1.150000 Total energy: -575.737751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.737751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.974745 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.281 local terms energy: -148.477473 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -563.119153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.119153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836672 (E_RNA) where: Base-Base interactions energy: -413.648 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.003 local terms energy: -150.186095 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -49.973 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: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -566.853970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.192853 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.017 local terms energy: -151.497907 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -50.140 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: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -545.925692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.272685 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -152.335 Base-Backbone interact. energy: -0.588 local terms energy: -141.315829 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -46.668 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -498.571998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.571998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.609146 (E_RNA) where: Base-Base interactions energy: -369.601 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.989 local terms energy: -129.018413 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -613.127022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.127022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.323112 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -174.238 Base-Backbone interact. energy: -0.003 local terms energy: -170.361308 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -49.173 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: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -606.634711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.634711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.248557 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.240 local terms energy: -174.200536 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -50.108 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -603.136927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.136927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.360937 (E_RNA) where: Base-Base interactions energy: -441.366 where: short stacking energy: -169.579 Base-Backbone interact. energy: -0.217 local terms energy: -161.777971 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.224 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: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -597.158412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.158412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216886 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.002 local terms energy: -158.115554 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.483 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: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -586.990561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.424169 (E_RNA) where: Base-Base interactions energy: -434.325 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.002 local terms energy: -153.097023 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -568.300320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181884 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.000 local terms energy: -154.091875 where: bonds (distance) C4'-P energy: -31.837 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -572.228760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.502720 (E_RNA) where: Base-Base interactions energy: -425.501 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.005 local terms energy: -146.996218 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -562.796310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.796310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117946 (E_RNA) where: Base-Base interactions energy: -413.399 where: short stacking energy: -154.430 Base-Backbone interact. energy: -0.003 local terms energy: -149.716411 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -558.459436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.459436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657466 (E_RNA) where: Base-Base interactions energy: -426.747 where: short stacking energy: -163.093 Base-Backbone interact. energy: -0.001 local terms energy: -131.909312 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -490.109699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.109699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.989592 (E_RNA) where: Base-Base interactions energy: -366.480 where: short stacking energy: -143.710 Base-Backbone interact. energy: 2.020 local terms energy: -126.529912 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -38.028 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -611.374226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.374226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.400903 (E_RNA) where: Base-Base interactions energy: -444.427 where: short stacking energy: -171.330 Base-Backbone interact. energy: -0.005 local terms energy: -166.968840 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.918 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -607.250857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.250857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.369772 (E_RNA) where: Base-Base interactions energy: -442.210 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.158159 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.176 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: 446 Temperature: 1.000000 Total energy: -589.264109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.264109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.698998 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.001 local terms energy: -144.079974 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -587.982264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.982264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.123252 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.001 local terms energy: -159.597841 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -48.501 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: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -584.824531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.824531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083647 (E_RNA) where: Base-Base interactions energy: -435.746 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.001 local terms energy: -149.336568 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.802 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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -570.078490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.381946 (E_RNA) where: Base-Base interactions energy: -428.316 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.038 local terms energy: -142.349744 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.303 (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: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -565.179379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763709 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -160.240 Base-Backbone interact. energy: -0.001 local terms energy: -148.770812 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -567.626007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.626007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.101043 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.125 local terms energy: -144.876039 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -552.912303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.473016 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.005 local terms energy: -147.315461 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -47.202 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -480.192881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.192881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.221822 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -133.009 Base-Backbone interact. energy: 1.991 local terms energy: -124.927993 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -607.013268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.257683 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.001 local terms energy: -168.656425 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.571 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: 447 Temperature: 0.950000 Total energy: -611.689178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.689178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.770206 (E_RNA) where: Base-Base interactions energy: -449.549 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.001 local terms energy: -162.220451 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -50.134 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -586.999308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.290024 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.003 local terms energy: -157.162899 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -592.084659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.165429 (E_RNA) where: Base-Base interactions energy: -435.934 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.042 local terms energy: -156.189892 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -581.268172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.268172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699261 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.001 local terms energy: -157.122201 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -564.991062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.991062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223120 (E_RNA) where: Base-Base interactions energy: -428.795 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.002 local terms energy: -139.314020 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.888 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -572.507745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.507745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028585 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.002 local terms energy: -147.162921 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -567.418722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.709097 (E_RNA) where: Base-Base interactions energy: -422.054 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.001 local terms energy: -145.653785 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -561.606362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.606362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.095811 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -158.900 Base-Backbone interact. energy: -0.014 local terms energy: -145.403348 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -494.354561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.354561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.952141 (E_RNA) where: Base-Base interactions energy: -381.000 where: short stacking energy: -134.688 Base-Backbone interact. energy: 0.473 local terms energy: -115.425121 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -39.781 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -617.917926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.917926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.925096 (E_RNA) where: Base-Base interactions energy: -453.460 where: short stacking energy: -175.911 Base-Backbone interact. energy: -0.122 local terms energy: -164.342801 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.855 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -601.979304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.979304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200892 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -167.395 Base-Backbone interact. energy: -0.001 local terms energy: -160.833959 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -596.994353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.994353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.216273 (E_RNA) where: Base-Base interactions energy: -438.504 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.018 local terms energy: -158.694646 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -590.346959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585414 (E_RNA) where: Base-Base interactions energy: -439.350 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.005 local terms energy: -151.229858 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.844 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -588.449521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.449521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.817541 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -166.109 Base-Backbone interact. energy: 0.449 local terms energy: -154.671628 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -568.988761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.229288 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.004 local terms energy: -141.472394 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -571.843409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.843409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381861 (E_RNA) where: Base-Base interactions energy: -412.016 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.041 local terms energy: -160.324666 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.268 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -563.489355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.489355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.030474 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.017 local terms energy: -143.995095 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -550.421546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.421546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.354593 (E_RNA) where: Base-Base interactions energy: -405.119 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.588 local terms energy: -145.647861 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -47.839 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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -490.080114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.080114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.617072 (E_RNA) where: Base-Base interactions energy: -370.142 where: short stacking energy: -136.419 Base-Backbone interact. energy: 0.667 local terms energy: -121.142793 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -618.980591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.980591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.083985 (E_RNA) where: Base-Base interactions energy: -454.587 where: short stacking energy: -175.202 Base-Backbone interact. energy: -0.163 local terms energy: -164.334515 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -49.461 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: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -604.453714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.903522 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.041 local terms energy: -159.960062 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -608.372689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.372689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.480083 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -171.423 Base-Backbone interact. energy: -0.199 local terms energy: -166.027926 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -587.678490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.886602 (E_RNA) where: Base-Base interactions energy: -434.159 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.002 local terms energy: -153.725569 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -580.860243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.117804 (E_RNA) where: Base-Base interactions energy: -430.696 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.034 local terms energy: -150.387733 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -51.218 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: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -571.380427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.380427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.854685 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -149.189559 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -568.030114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.318666 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -162.132 Base-Backbone interact. energy: 0.672 local terms energy: -154.944946 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -548.401685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.401685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.664759 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.001 local terms energy: -143.110871 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -48.134 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: 449 Temperature: 1.300000 Total energy: -539.073351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.073351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.593163 (E_RNA) where: Base-Base interactions energy: -403.453 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.482 local terms energy: -135.658453 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -521.946891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.946891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.008709 (E_RNA) where: Base-Base interactions energy: -390.009 where: short stacking energy: -147.217 Base-Backbone interact. energy: 0.715 local terms energy: -133.714267 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -616.584608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.584608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.742382 (E_RNA) where: Base-Base interactions energy: -449.489 where: short stacking energy: -173.460 Base-Backbone interact. energy: -0.001 local terms energy: -167.252241 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.700 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -598.410359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.741167 (E_RNA) where: Base-Base interactions energy: -431.261 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.001 local terms energy: -167.479573 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -591.723191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.723191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.816779 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.001 local terms energy: -155.364918 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -596.673415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.673415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146985 (E_RNA) where: Base-Base interactions energy: -427.290 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.005 local terms energy: -169.852208 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -33.865 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -52.988 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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -581.042702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.042702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339492 (E_RNA) where: Base-Base interactions energy: -437.972 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.001 local terms energy: -143.366682 where: bonds (distance) C4'-P energy: -17.896 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -46.543 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -581.289639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.289639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.460340 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.281 local terms energy: -153.062054 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -561.742615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.742615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.401047 (E_RNA) where: Base-Base interactions energy: -419.352 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.247 local terms energy: -143.505482 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -544.265394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.265394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.149698 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -149.897 Base-Backbone interact. energy: -0.001 local terms energy: -150.568993 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -538.505993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.810791 (E_RNA) where: Base-Base interactions energy: -399.605 where: short stacking energy: -155.879 Base-Backbone interact. energy: 0.328 local terms energy: -139.534481 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -481.566488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.566488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.920725 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -136.421 Base-Backbone interact. energy: -0.142 local terms energy: -111.375027 where: bonds (distance) C4'-P energy: -6.525 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -34.219 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.461927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.461927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.849599 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -168.310 Base-Backbone interact. energy: -0.291 local terms energy: -163.352202 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -50.620 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: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -610.443807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.443807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657725 (E_RNA) where: Base-Base interactions energy: -445.012 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.001 local terms energy: -165.644705 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -48.345 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -594.086555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.086555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.920523 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.001 local terms energy: -156.853480 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -586.687880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.832750 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.041 local terms energy: -149.269008 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -595.017152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.017152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171697 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -167.767 Base-Backbone interact. energy: -0.002 local terms energy: -160.054847 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -50.505 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: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -572.855575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.855575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.072056 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.298 local terms energy: -148.676991 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -564.093900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465437 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.003 local terms energy: -146.342528 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -556.415152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.595720 (E_RNA) where: Base-Base interactions energy: -412.941 where: short stacking energy: -161.649 Base-Backbone interact. energy: 1.061 local terms energy: -144.715223 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -46.779 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: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -541.453253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.453253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713279 (E_RNA) where: Base-Base interactions energy: -415.134 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.593 local terms energy: -132.364014 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.377 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -479.669450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.669450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.044312 (E_RNA) where: Base-Base interactions energy: -351.052 where: short stacking energy: -127.741 Base-Backbone interact. energy: 0.728 local terms energy: -131.720469 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -612.035617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.035617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.187348 (E_RNA) where: Base-Base interactions energy: -446.817 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.000 local terms energy: -165.369981 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -49.828 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: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -601.505367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.505367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692126 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -169.198 Base-Backbone interact. energy: -0.004 local terms energy: -163.066892 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -597.611784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.611784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895492 (E_RNA) where: Base-Base interactions energy: -429.512 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.127 local terms energy: -168.256024 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -35.421 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -583.872184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.872184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.174239 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.001 local terms energy: -153.678407 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -49.134 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -587.676951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.676951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.009718 (E_RNA) where: Base-Base interactions energy: -437.628 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.001 local terms energy: -150.380196 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -49.277 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: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -583.945083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.181535 (E_RNA) where: Base-Base interactions energy: -428.265 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.002 local terms energy: -155.914704 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -567.162515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526996 (E_RNA) where: Base-Base interactions energy: -429.476 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.289 local terms energy: -137.887065 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -559.357879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.357879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.458161 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.027 local terms energy: -145.298594 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -47.141 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: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -540.757686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162474 (E_RNA) where: Base-Base interactions energy: -403.704 where: short stacking energy: -155.082 Base-Backbone interact. energy: -1.034 local terms energy: -144.915659 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -491.954763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.503831 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.056 local terms energy: -121.334121 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -610.570458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.570458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.919213 (E_RNA) where: Base-Base interactions energy: -442.907 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.001 local terms energy: -168.011179 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -607.490160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.490160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.538146 (E_RNA) where: Base-Base interactions energy: -437.609 where: short stacking energy: -169.454 Base-Backbone interact. energy: -0.164 local terms energy: -169.765236 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -50.420 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -594.089851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.089851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434506 (E_RNA) where: Base-Base interactions energy: -432.580 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.001 local terms energy: -162.498795 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -587.772145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.772145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.995305 (E_RNA) where: Base-Base interactions energy: -429.671 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.001 local terms energy: -158.323702 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -49.198 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: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -581.264729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.264729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784578 (E_RNA) where: Base-Base interactions energy: -424.727 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.246 local terms energy: -156.812374 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.498 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -579.641967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.641967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.892254 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.268 local terms energy: -154.512338 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.180 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -572.946929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.946929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.254336 (E_RNA) where: Base-Base interactions energy: -419.029 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.002 local terms energy: -154.222988 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -551.113337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512902 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.003 local terms energy: -136.197962 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -8.715 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -50.784 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: 453 Temperature: 1.300000 Total energy: -545.391424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.391424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.559702 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.199 local terms energy: -139.847951 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -485.238251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.023624 (E_RNA) where: Base-Base interactions energy: -358.035 where: short stacking energy: -133.650 Base-Backbone interact. energy: 0.790 local terms energy: -130.694439 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.785 (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: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -612.461608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.641357 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.001 local terms energy: -168.672822 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.809 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: 454 Temperature: 0.950000 Total energy: -609.363109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.363109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.458679 (E_RNA) where: Base-Base interactions energy: -444.486 where: short stacking energy: -168.480 Base-Backbone interact. energy: -0.004 local terms energy: -164.968342 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -593.729837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.729837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.948468 (E_RNA) where: Base-Base interactions energy: -428.348 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.277 local terms energy: -165.323188 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -598.477704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.477704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.680787 (E_RNA) where: Base-Base interactions energy: -440.382 where: short stacking energy: -172.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.297550 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -578.802478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.802478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.087616 (E_RNA) where: Base-Base interactions energy: -425.539 where: short stacking energy: -157.747 Base-Backbone interact. energy: -0.001 local terms energy: -153.547923 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -580.629811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.927568 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.042 local terms energy: -152.679848 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -555.494573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.912336 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.014 local terms energy: -145.150269 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -566.442057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.442057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.589989 (E_RNA) where: Base-Base interactions energy: -426.415 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.131 local terms energy: -140.044644 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -484.245094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.245094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.302446 (E_RNA) where: Base-Base interactions energy: -370.804 where: short stacking energy: -136.100 Base-Backbone interact. energy: -0.333 local terms energy: -115.165495 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -38.819 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: 10, replica: 3 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -531.500320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.500320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.855074 (E_RNA) where: Base-Base interactions energy: -406.321 where: short stacking energy: -155.135 Base-Backbone interact. energy: -0.001 local terms energy: -131.389246 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.856 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -608.081796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.081796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154106 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -169.424 Base-Backbone interact. energy: -0.242 local terms energy: -163.499210 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -51.026 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -602.822522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.822522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.955574 (E_RNA) where: Base-Base interactions energy: -440.004 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.238 local terms energy: -162.713461 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.280 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: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -596.925335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.609944 (E_RNA) where: Base-Base interactions energy: -440.449 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.001 local terms energy: -157.159633 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -48.422 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: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -588.357736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.357736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.763982 (E_RNA) where: Base-Base interactions energy: -429.426 where: short stacking energy: -169.369 Base-Backbone interact. energy: -0.017 local terms energy: -159.545065 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.406 (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: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -587.672225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.139079 (E_RNA) where: Base-Base interactions energy: -428.180 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.000 local terms energy: -159.958241 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -569.214314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.214314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.861568 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.281 local terms energy: -147.411317 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -568.440249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004050 (E_RNA) where: Base-Base interactions energy: -416.422 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.001 local terms energy: -153.085500 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -570.482983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.482983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.784422 (E_RNA) where: Base-Base interactions energy: -427.238 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.243 local terms energy: -143.302783 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -501.044796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.044796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.077081 (E_RNA) where: Base-Base interactions energy: -378.896 where: short stacking energy: -138.140 Base-Backbone interact. energy: 4.976 local terms energy: -128.157285 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -35.856 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -540.799458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.799458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.538864 (E_RNA) where: Base-Base interactions energy: -399.432 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.285 local terms energy: -144.429517 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -615.028740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.028740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.174487 (E_RNA) where: Base-Base interactions energy: -451.537 where: short stacking energy: -173.464 Base-Backbone interact. energy: -0.000 local terms energy: -163.636796 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -604.667902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.747030 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.001 local terms energy: -170.206267 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -37.098 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.218 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: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -594.273343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.273343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.561451 (E_RNA) where: Base-Base interactions energy: -441.466 where: short stacking energy: -167.497 Base-Backbone interact. energy: -0.002 local terms energy: -153.093529 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -46.731 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -589.216028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.216028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.598759 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.019 local terms energy: -153.751566 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -584.059870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.059870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.860715 (E_RNA) where: Base-Base interactions energy: -426.771 where: short stacking energy: -170.169 Base-Backbone interact. energy: -0.124 local terms energy: -157.966135 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -577.389209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.389209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782325 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.002 local terms energy: -142.533734 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -571.487693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.051615 (E_RNA) where: Base-Base interactions energy: -423.866 where: short stacking energy: -159.621 Base-Backbone interact. energy: -0.001 local terms energy: -148.184660 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -569.318974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460061 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.002 local terms energy: -146.709525 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -558.575438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.575438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.891733 (E_RNA) where: Base-Base interactions energy: -408.327 where: short stacking energy: -154.502 Base-Backbone interact. energy: -0.732 local terms energy: -150.060633 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -489.391165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.391165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.207963 (E_RNA) where: Base-Base interactions energy: -368.363 where: short stacking energy: -134.676 Base-Backbone interact. energy: 0.308 local terms energy: -122.153577 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -609.759542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.759542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861282 (E_RNA) where: Base-Base interactions energy: -444.277 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.000 local terms energy: -165.584182 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -49.439 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: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -604.547469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.547469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.823368 (E_RNA) where: Base-Base interactions energy: -444.647 where: short stacking energy: -169.847 Base-Backbone interact. energy: -0.001 local terms energy: -160.175791 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -600.874207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.067847 (E_RNA) where: Base-Base interactions energy: -435.233 where: short stacking energy: -164.803 Base-Backbone interact. energy: -0.001 local terms energy: -165.833642 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.555 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -581.666280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.666280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.855906 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -159.794 Base-Backbone interact. energy: -0.042 local terms energy: -156.439791 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.224 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -592.553429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618993 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.002 local terms energy: -153.466509 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -49.271 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -573.476118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.476118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.889126 (E_RNA) where: Base-Base interactions energy: -421.455 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.005 local terms energy: -152.429594 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -562.559230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.975181 (E_RNA) where: Base-Base interactions energy: -417.512 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.001 local terms energy: -145.461408 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -47.851 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -561.590064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820628 (E_RNA) where: Base-Base interactions energy: -416.909 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.015 local terms energy: -144.896406 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -555.579331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958896 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.008 local terms energy: -150.646143 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -490.834048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.834048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.533852 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -136.669 Base-Backbone interact. energy: 1.265 local terms energy: -122.388274 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -609.712532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.712532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.910723 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.000 local terms energy: -168.510702 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -47.722 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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -602.932805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.149495 (E_RNA) where: Base-Base interactions energy: -444.612 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.122 local terms energy: -158.415051 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -48.902 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: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -600.284609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824469 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.000 local terms energy: -167.940835 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -603.215591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.215591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.602662 (E_RNA) where: Base-Base interactions energy: -445.248 where: short stacking energy: -174.023 Base-Backbone interact. energy: -0.290 local terms energy: -158.064948 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -48.921 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: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -581.732407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.732407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051552 (E_RNA) where: Base-Base interactions energy: -433.601 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.003 local terms energy: -148.447592 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -48.795 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: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -572.859868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488804 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.008 local terms energy: -152.114433 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -575.082671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.222193 (E_RNA) where: Base-Base interactions energy: -420.391 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.239 local terms energy: -154.592523 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -556.058311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.058311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.457794 (E_RNA) where: Base-Base interactions energy: -406.605 where: short stacking energy: -152.054 Base-Backbone interact. energy: -0.004 local terms energy: -149.849053 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -47.758 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: 458 Temperature: 1.300000 Total energy: -553.479743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.479743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.202364 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.396 local terms energy: -136.544782 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -480.041691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.041691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.250872 (E_RNA) where: Base-Base interactions energy: -365.908 where: short stacking energy: -131.718 Base-Backbone interact. energy: 1.029 local terms energy: -116.757302 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -611.668514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.812562 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.003 local terms energy: -166.804283 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -50.916 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: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -609.391252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.391252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.765143 (E_RNA) where: Base-Base interactions energy: -438.246 where: short stacking energy: -166.841 Base-Backbone interact. energy: -0.021 local terms energy: -171.498397 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -52.706 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: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -600.804511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.886364 (E_RNA) where: Base-Base interactions energy: -441.575 where: short stacking energy: -169.701 Base-Backbone interact. energy: -0.002 local terms energy: -159.309164 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -590.936821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.936821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.254143 (E_RNA) where: Base-Base interactions energy: -434.828 where: short stacking energy: -168.270 Base-Backbone interact. energy: -0.001 local terms energy: -156.425462 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -49.827 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: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -583.795479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.795479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.051185 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.000 local terms energy: -155.252862 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -50.636 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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -587.831678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.831678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.185551 (E_RNA) where: Base-Base interactions energy: -430.292 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.786 local terms energy: -157.429758 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -567.122798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.122798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.694648 (E_RNA) where: Base-Base interactions energy: -426.448 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.003 local terms energy: -141.244082 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -566.651314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.651314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.870872 (E_RNA) where: Base-Base interactions energy: -420.399 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.080 local terms energy: -147.696395 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -559.428717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822103 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -164.810 Base-Backbone interact. energy: -0.712 local terms energy: -136.484086 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -491.099084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.099084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.579904 (E_RNA) where: Base-Base interactions energy: -359.318 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.882 local terms energy: -132.911061 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -612.022853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.022853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.372264 (E_RNA) where: Base-Base interactions energy: -442.571 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.161 local terms energy: -169.640213 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -600.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.563224 (E_RNA) where: Base-Base interactions energy: -438.407 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.005 local terms energy: -162.151715 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.667 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: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -605.011490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.011490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.415956 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.001 local terms energy: -162.595086 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -51.150 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: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -589.553954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.736225 (E_RNA) where: Base-Base interactions energy: -437.257 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.280 local terms energy: -152.199577 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.378 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: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -592.008778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.008778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.503752 (E_RNA) where: Base-Base interactions energy: -437.056 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.009 local terms energy: -155.438669 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.241 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: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -580.407267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.407267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438450 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.008 local terms energy: -142.327608 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.900 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -578.719763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.719763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.918558 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.404 local terms energy: -149.108671 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -557.145164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.145164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.641119 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.202 local terms energy: -139.746263 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -566.484614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.484614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541608 (E_RNA) where: Base-Base interactions energy: -421.882 where: short stacking energy: -155.497 Base-Backbone interact. energy: -0.001 local terms energy: -144.659312 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.762 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: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -476.993017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.993017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.342859 (E_RNA) where: Base-Base interactions energy: -354.583 where: short stacking energy: -136.281 Base-Backbone interact. energy: 0.974 local terms energy: -124.733994 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -611.693161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964141 (E_RNA) where: Base-Base interactions energy: -450.880 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.003 local terms energy: -161.080536 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -609.890125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.890125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.033835 (E_RNA) where: Base-Base interactions energy: -440.323 where: short stacking energy: -164.397 Base-Backbone interact. energy: -0.000 local terms energy: -169.710571 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.736 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -597.420296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.420296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627337 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.411 local terms energy: -161.421659 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.820 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -597.746813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117213 (E_RNA) where: Base-Base interactions energy: -439.600 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.001 local terms energy: -158.516574 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -50.076 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: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -583.739140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.893709 (E_RNA) where: Base-Base interactions energy: -440.898 where: short stacking energy: -168.253 Base-Backbone interact. energy: -0.005 local terms energy: -142.991160 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -50.073 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: 3 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -582.242444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.557225 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.290 local terms energy: -153.426691 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -564.563521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.898876 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.002 local terms energy: -142.328703 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -558.456442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403938 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.001 local terms energy: -148.218414 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -547.340973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.731779 (E_RNA) where: Base-Base interactions energy: -410.733 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.010 local terms energy: -136.988758 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -472.106449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.106449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.476970 (E_RNA) where: Base-Base interactions energy: -346.487 where: short stacking energy: -122.114 Base-Backbone interact. energy: 2.516 local terms energy: -130.505773 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -615.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.500840 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -172.745 Base-Backbone interact. energy: -0.002 local terms energy: -173.548107 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -27.174 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -605.286077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.506694 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.004 local terms energy: -165.483124 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -601.213661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.643334 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -171.011 Base-Backbone interact. energy: -0.001 local terms energy: -165.008813 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -601.491987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.712940 (E_RNA) where: Base-Base interactions energy: -443.549 where: short stacking energy: -171.714 Base-Backbone interact. energy: -0.122 local terms energy: -158.041251 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -577.587967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.587967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.930296 (E_RNA) where: Base-Base interactions energy: -422.734 where: short stacking energy: -160.067 Base-Backbone interact. energy: 0.431 local terms energy: -156.967829 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -584.634658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.634658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837705 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.041 local terms energy: -151.263360 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -560.832588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.243638 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.825 local terms energy: -144.792031 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -559.475052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.475052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079861 (E_RNA) where: Base-Base interactions energy: -422.354 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.001 local terms energy: -137.725315 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -45.767 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -535.402915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.402915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.173016 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.079 local terms energy: -143.276950 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -483.695730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.695730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565810 (E_RNA) where: Base-Base interactions energy: -360.862 where: short stacking energy: -129.707 Base-Backbone interact. energy: -0.136 local terms energy: -125.567492 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -602.051362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.051362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192008 (E_RNA) where: Base-Base interactions energy: -436.314 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.010 local terms energy: -166.599437 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -602.282933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.282933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.676362 (E_RNA) where: Base-Base interactions energy: -439.794 where: short stacking energy: -168.876 Base-Backbone interact. energy: -0.006 local terms energy: -162.875855 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -594.964365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.964365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368371 (E_RNA) where: Base-Base interactions energy: -434.457 where: short stacking energy: -166.545 Base-Backbone interact. energy: -0.003 local terms energy: -160.908389 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.541 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: 463 Temperature: 1.050000 Total energy: -599.593269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.593269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.977990 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.000 local terms energy: -156.283648 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -51.379 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -587.505107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.505107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969673 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -167.157 Base-Backbone interact. energy: -0.008 local terms energy: -158.618914 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -583.902987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.902987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185355 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.017 local terms energy: -155.176561 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -558.508830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.508830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690312 (E_RNA) where: Base-Base interactions energy: -417.689 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.001 local terms energy: -140.999846 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -569.163765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.580262 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.001 local terms energy: -149.123681 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.443 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: 463 Temperature: 1.300000 Total energy: -552.916450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.916450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182867 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.239 local terms energy: -135.587511 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -465.665314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.665314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.762408 (E_RNA) where: Base-Base interactions energy: -352.263 where: short stacking energy: -123.746 Base-Backbone interact. energy: 0.557 local terms energy: -118.056318 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -603.347026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.347026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.642470 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -164.793 Base-Backbone interact. energy: -0.168 local terms energy: -169.341131 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -601.429806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.429806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.509996 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.002 local terms energy: -165.329642 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -601.441537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.441537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544676 (E_RNA) where: Base-Base interactions energy: -437.309 where: short stacking energy: -169.220 Base-Backbone interact. energy: -0.004 local terms energy: -164.232520 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -51.130 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -591.689148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950912 (E_RNA) where: Base-Base interactions energy: -436.553 where: short stacking energy: -173.212 Base-Backbone interact. energy: -0.108 local terms energy: -155.289243 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -46.935 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -586.658814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.658814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.855453 (E_RNA) where: Base-Base interactions energy: -426.580 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.001 local terms energy: -160.273960 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.163 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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -580.914151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.914151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.340344 (E_RNA) where: Base-Base interactions energy: -421.834 where: short stacking energy: -164.088 Base-Backbone interact. energy: -0.273 local terms energy: -159.233791 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -568.470183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.470183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693083 (E_RNA) where: Base-Base interactions energy: -424.665 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.002 local terms energy: -144.025734 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -47.464 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -563.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.595930 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -151.599 Base-Backbone interact. energy: -0.370 local terms energy: -145.844650 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -553.575681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.575681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.164095 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -152.281 Base-Backbone interact. energy: -0.374 local terms energy: -136.782113 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -475.561411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.561411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.359484 (E_RNA) where: Base-Base interactions energy: -346.201 where: short stacking energy: -121.759 Base-Backbone interact. energy: 0.802 local terms energy: -131.960659 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -35.853 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -609.914287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.168751 (E_RNA) where: Base-Base interactions energy: -453.490 where: short stacking energy: -171.896 Base-Backbone interact. energy: -0.020 local terms energy: -156.969517 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -613.289366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.289366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.396154 (E_RNA) where: Base-Base interactions energy: -451.050 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.001 local terms energy: -162.344926 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -51.571 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: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -595.870724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.870724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.315965 (E_RNA) where: Base-Base interactions energy: -443.869 where: short stacking energy: -165.998 Base-Backbone interact. energy: -0.002 local terms energy: -159.627092 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.182 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -590.473874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.473874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.911188 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.001 local terms energy: -158.262711 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -583.113161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.113161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.758263 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.006 local terms energy: -149.036363 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -581.832734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060044 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.000 local terms energy: -155.770074 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -576.267895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.267895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.923557 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.000 local terms energy: -152.215788 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -49.382 Dist. restrs. and SS energy: 0.656 (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: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -556.596221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.596221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.863482 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.001 local terms energy: -138.109846 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -562.417729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.680514 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -156.691 Base-Backbone interact. energy: -0.240 local terms energy: -141.859716 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -485.469466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.469466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.142579 (E_RNA) where: Base-Base interactions energy: -363.644 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.754 local terms energy: -127.744364 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -597.014552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122775 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.006 local terms energy: -160.907922 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -601.326126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.326126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.716275 (E_RNA) where: Base-Base interactions energy: -445.488 where: short stacking energy: -170.072 Base-Backbone interact. energy: -0.000 local terms energy: -156.227825 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -51.488 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -594.611951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.611951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.855330 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -165.069 Base-Backbone interact. energy: -0.002 local terms energy: -161.608802 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -592.503555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879234 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -166.969 Base-Backbone interact. energy: -0.001 local terms energy: -152.605882 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -48.436 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -589.484488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.484488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.690285 (E_RNA) where: Base-Base interactions energy: -436.254 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.008 local terms energy: -153.427844 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -576.603743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.603743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.885196 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -159.189 Base-Backbone interact. energy: -0.156 local terms energy: -151.043039 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.152 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: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -571.102250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.699762 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -162.760 Base-Backbone interact. energy: -0.007 local terms energy: -149.953957 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -557.103115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.244434 (E_RNA) where: Base-Base interactions energy: -418.001 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.017 local terms energy: -139.226488 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -546.607280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.607280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.989801 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.865 local terms energy: -130.977291 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -12.768 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -481.598509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.598509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.794503 (E_RNA) where: Base-Base interactions energy: -370.408 where: short stacking energy: -130.000 Base-Backbone interact. energy: 0.701 local terms energy: -113.088052 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -603.274674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.274674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.332497 (E_RNA) where: Base-Base interactions energy: -441.655 where: short stacking energy: -170.631 Base-Backbone interact. energy: -0.052 local terms energy: -161.992169 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -604.270838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.270838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362666 (E_RNA) where: Base-Base interactions energy: -443.835 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.002 local terms energy: -160.525754 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -47.949 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -594.708970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.708970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.203808 (E_RNA) where: Base-Base interactions energy: -432.580 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.575 local terms energy: -162.048967 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -49.938 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: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -597.821042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.821042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.002192 (E_RNA) where: Base-Base interactions energy: -445.776 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.163 local terms energy: -152.063365 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.764 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -584.265486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.265486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.592663 (E_RNA) where: Base-Base interactions energy: -428.202 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.029 local terms energy: -156.361656 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -562.345240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.648390 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -149.477 Base-Backbone interact. energy: -0.002 local terms energy: -158.048415 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.732 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: 467 Temperature: 1.200000 Total energy: -569.448483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.448483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568935 (E_RNA) where: Base-Base interactions energy: -421.695 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.001 local terms energy: -147.872806 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -48.143 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -543.922847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.525984 (E_RNA) where: Base-Base interactions energy: -408.548 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.246 local terms energy: -135.731249 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -547.124887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.361635 (E_RNA) where: Base-Base interactions energy: -424.360 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.003 local terms energy: -122.998867 where: bonds (distance) C4'-P energy: -12.121 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -486.742220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.742220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.189904 (E_RNA) where: Base-Base interactions energy: -362.765 where: short stacking energy: -139.288 Base-Backbone interact. energy: 1.313 local terms energy: -127.738085 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 2.448 (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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -610.299483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.299483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.502632 (E_RNA) where: Base-Base interactions energy: -447.298 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.001 local terms energy: -163.203428 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.789 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: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -594.305407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.305407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.491565 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.001 local terms energy: -161.052801 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -599.799693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.799693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.074037 (E_RNA) where: Base-Base interactions energy: -443.394 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.000 local terms energy: -156.679548 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -47.571 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -590.991563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.991563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065306 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.238 local terms energy: -150.693960 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -52.064 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -583.651910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.651910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.144737 (E_RNA) where: Base-Base interactions energy: -433.057 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.015 local terms energy: -151.072092 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -49.252 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: 468 Temperature: 1.150000 Total energy: -576.457190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593763 (E_RNA) where: Base-Base interactions energy: -429.621 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.026 local terms energy: -146.946173 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -573.978203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.978203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.463567 (E_RNA) where: Base-Base interactions energy: -420.718 where: short stacking energy: -163.181 Base-Backbone interact. energy: -0.001 local terms energy: -153.744656 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -558.341673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.490272 (E_RNA) where: Base-Base interactions energy: -424.109 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.003 local terms energy: -134.378835 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -48.669 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -549.804728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167077 (E_RNA) where: Base-Base interactions energy: -398.418 where: short stacking energy: -148.651 Base-Backbone interact. energy: -0.000 local terms energy: -151.749136 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -479.248145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.248145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.341330 (E_RNA) where: Base-Base interactions energy: -357.801 where: short stacking energy: -130.034 Base-Backbone interact. energy: -0.690 local terms energy: -122.850149 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -604.331104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.331104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498573 (E_RNA) where: Base-Base interactions energy: -444.257 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.002 local terms energy: -160.239604 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.396 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: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -604.760179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.760179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.760179 (E_RNA) where: Base-Base interactions energy: -437.484 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.002 local terms energy: -167.273584 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -598.582311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971777 (E_RNA) where: Base-Base interactions energy: -439.893 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.001 local terms energy: -159.077494 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -588.818694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.818694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.064476 (E_RNA) where: Base-Base interactions energy: -431.857 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.000 local terms energy: -157.207112 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -580.073081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.073081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498811 (E_RNA) where: Base-Base interactions energy: -422.196 where: short stacking energy: -159.549 Base-Backbone interact. energy: -0.577 local terms energy: -157.725613 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -586.813267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148650 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -161.577 Base-Backbone interact. energy: -0.007 local terms energy: -164.570047 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -35.952 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.568 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: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -565.221988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.564729 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.005 local terms energy: -143.305882 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -546.586952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.586952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.704709 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.001 local terms energy: -132.731061 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -540.668783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.668783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.353923 (E_RNA) where: Base-Base interactions energy: -394.312 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.628 local terms energy: -146.594999 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -487.687695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.687695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.061862 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -136.981 Base-Backbone interact. energy: 0.243 local terms energy: -122.937909 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -616.326189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.326189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.676045 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.211 local terms energy: -172.130663 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -33.841 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.761 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: 470 Temperature: 0.950000 Total energy: -596.082175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.082175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329597 (E_RNA) where: Base-Base interactions energy: -438.996 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.413 local terms energy: -156.921085 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.461 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -595.821583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.821583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.070496 (E_RNA) where: Base-Base interactions energy: -437.273 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.052 local terms energy: -158.744982 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -49.286 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: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -598.393072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.393072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.710764 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -170.530 Base-Backbone interact. energy: -0.413 local terms energy: -160.571570 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -587.032195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.032195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.200079 (E_RNA) where: Base-Base interactions energy: -422.862 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.001 local terms energy: -164.337103 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -581.757547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.924649 (E_RNA) where: Base-Base interactions energy: -427.499 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.007 local terms energy: -155.918886 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -578.861605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.861605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093255 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.001 local terms energy: -155.599515 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -572.554267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.554267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621380 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.123 local terms energy: -140.859826 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -50.746 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: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -536.455690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.455690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.850791 (E_RNA) where: Base-Base interactions energy: -407.278 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.215 local terms energy: -129.357979 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -495.172967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.949707 (E_RNA) where: Base-Base interactions energy: -363.518 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.414 local terms energy: -134.017600 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -615.454137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.454137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.721032 (E_RNA) where: Base-Base interactions energy: -444.158 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.289 local terms energy: -171.274038 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -51.639 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -602.470222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.470222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714480 (E_RNA) where: Base-Base interactions energy: -444.711 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.412 local terms energy: -157.591183 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -594.809066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.948477 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.044 local terms energy: -156.203066 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -589.042682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.042682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258507 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.240 local terms energy: -148.900965 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -579.996658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.996658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.790002 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -167.302 Base-Backbone interact. energy: -0.001 local terms energy: -157.122632 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -571.184508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.184508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423172 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.014 local terms energy: -147.521292 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -573.357294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.357294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771680 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.142 local terms energy: -149.626329 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -549.036708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371976 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.001 local terms energy: -142.973244 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -545.026747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612788 (E_RNA) where: Base-Base interactions energy: -413.395 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.016 local terms energy: -132.201460 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -48.022 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: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -486.726848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.726848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.242471 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -136.477 Base-Backbone interact. energy: -0.494 local terms energy: -112.451772 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 4.516 (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: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -616.716561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.716561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.960703 (E_RNA) where: Base-Base interactions energy: -444.034 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.003 local terms energy: -172.923507 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -594.809898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.809898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.927683 (E_RNA) where: Base-Base interactions energy: -435.641 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.000 local terms energy: -159.286173 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -592.483409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.483409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761335 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.001 local terms energy: -167.251523 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -595.517636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.115572 (E_RNA) where: Base-Base interactions energy: -433.526 where: short stacking energy: -168.831 Base-Backbone interact. energy: -0.289 local terms energy: -162.300355 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -570.504106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.504106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148752 (E_RNA) where: Base-Base interactions energy: -430.826 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.002 local terms energy: -140.321328 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -591.028381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.028381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.394878 (E_RNA) where: Base-Base interactions energy: -440.380 where: short stacking energy: -163.396 Base-Backbone interact. energy: 0.127 local terms energy: -151.142646 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -568.554902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.554902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.954063 (E_RNA) where: Base-Base interactions energy: -411.582 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.511 local terms energy: -156.860604 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -558.527241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.527241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.747414 (E_RNA) where: Base-Base interactions energy: -417.556 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.002 local terms energy: -141.189573 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -24.392 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -534.819427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.819427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.497660 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.593 local terms energy: -126.002794 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -45.901 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -492.439358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.439358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.007554 (E_RNA) where: Base-Base interactions energy: -364.757 where: short stacking energy: -124.354 Base-Backbone interact. energy: 2.549 local terms energy: -130.799904 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -607.051580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.051580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.214824 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.001 local terms energy: -162.940513 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -600.771199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.771199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.005350 (E_RNA) where: Base-Base interactions energy: -445.709 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.001 local terms energy: -155.295158 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -581.369721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.369721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.617441 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.448 local terms energy: -150.053564 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -46.196 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -583.316985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.316985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661896 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.004 local terms energy: -146.450925 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -50.211 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: 473 Temperature: 1.100000 Total energy: -578.883841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.883841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279112 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.079 local terms energy: -158.235464 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -594.804191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.804191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.224968 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.027 local terms energy: -159.578444 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -577.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139963 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.000 local terms energy: -159.166867 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -565.460816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709417 (E_RNA) where: Base-Base interactions energy: -424.386 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.001 local terms energy: -141.348913 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -538.185013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.185013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.767476 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -146.565 Base-Backbone interact. energy: -0.219 local terms energy: -136.520705 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -500.482473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.482473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.778053 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -133.563 Base-Backbone interact. energy: 3.312 local terms energy: -133.286174 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -38.443 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: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -613.341203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.341203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.461326 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.012 local terms energy: -170.560248 where: bonds (distance) C4'-P energy: -33.745 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -602.251062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.251062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540260 (E_RNA) where: Base-Base interactions energy: -442.212 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.003 local terms energy: -160.325907 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -50.816 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: 474 Temperature: 1.000000 Total energy: -587.725576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.725576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.240605 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.006 local terms energy: -149.832746 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -50.497 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: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -583.847714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.039875 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.000 local terms energy: -155.923258 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -583.947913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.293947 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.041 local terms energy: -150.868462 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -583.155046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.155046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.579429 (E_RNA) where: Base-Base interactions energy: -422.728 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.053 local terms energy: -160.798518 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -565.214053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.656830 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -156.036 Base-Backbone interact. energy: -0.000 local terms energy: -145.864396 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -565.979104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083403 (E_RNA) where: Base-Base interactions energy: -422.745 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.001 local terms energy: -143.337706 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -48.580 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: 3 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -542.347819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.192083 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -147.325 Base-Backbone interact. energy: -0.095 local terms energy: -145.482542 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -45.058 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: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -487.791683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777926 (E_RNA) where: Base-Base interactions energy: -355.132 where: short stacking energy: -136.902 Base-Backbone interact. energy: 0.914 local terms energy: -137.560131 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -607.789476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.789476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863904 (E_RNA) where: Base-Base interactions energy: -445.671 where: short stacking energy: -167.099 Base-Backbone interact. energy: -0.000 local terms energy: -162.192843 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -36.953 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -600.619625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745729 (E_RNA) where: Base-Base interactions energy: -436.759 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.158 local terms energy: -163.828564 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -49.688 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: 475 Temperature: 1.000000 Total energy: -590.897007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.897007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.088850 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.008 local terms energy: -154.036436 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -595.360375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.360375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491500 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.312 local terms energy: -164.538443 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -576.390370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.390370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.577645 (E_RNA) where: Base-Base interactions energy: -429.833 where: short stacking energy: -164.845 Base-Backbone interact. energy: -0.278 local terms energy: -146.466137 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -577.603094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.603094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.189651 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.003 local terms energy: -151.168223 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -576.342698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535421 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.004 local terms energy: -156.968104 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -548.164602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.164602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809748 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -156.741 Base-Backbone interact. energy: -0.433 local terms energy: -137.180864 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -48.604 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -559.290063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.470474 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.280 local terms energy: -143.791329 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -504.864553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.864553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.292992 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -133.582 Base-Backbone interact. energy: -0.028 local terms energy: -138.131023 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -36.672 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: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -612.814719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.814719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.122908 (E_RNA) where: Base-Base interactions energy: -449.941 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.002 local terms energy: -163.180064 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -51.895 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.254573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.254573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.739672 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.022 local terms energy: -162.304346 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -52.063 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -601.409908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.409908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.577552 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.002 local terms energy: -156.432541 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.464 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -586.359243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.359243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666766 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -158.102 Base-Backbone interact. energy: 2.391 local terms energy: -160.314404 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -50.965 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: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -583.777466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922278 (E_RNA) where: Base-Base interactions energy: -437.223 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.001 local terms energy: -148.053300 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -569.893979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.401935 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -162.553 Base-Backbone interact. energy: -0.000 local terms energy: -151.188048 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -571.677949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.677949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.433586 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.043 local terms energy: -147.584575 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -549.777755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.777755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.223482 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.065 local terms energy: -133.786987 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -566.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848077 (E_RNA) where: Base-Base interactions energy: -419.408 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.008 local terms energy: -147.432072 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -48.772 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: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -487.943376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.943376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.489918 (E_RNA) where: Base-Base interactions energy: -366.332 where: short stacking energy: -135.725 Base-Backbone interact. energy: 3.280 local terms energy: -125.438253 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -37.073 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: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -604.410740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.410740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.641493 (E_RNA) where: Base-Base interactions energy: -446.992 where: short stacking energy: -170.586 Base-Backbone interact. energy: -0.002 local terms energy: -157.647035 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -48.338 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: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -602.906268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.906268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182760 (E_RNA) where: Base-Base interactions energy: -436.045 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.053 local terms energy: -168.105106 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -601.276048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.276048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322228 (E_RNA) where: Base-Base interactions energy: -443.196 where: short stacking energy: -166.429 Base-Backbone interact. energy: -0.001 local terms energy: -158.124759 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -49.500 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -599.065968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.065968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.616193 (E_RNA) where: Base-Base interactions energy: -441.017 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.326 local terms energy: -158.273384 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -582.348816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.348816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.615963 (E_RNA) where: Base-Base interactions energy: -431.652 where: short stacking energy: -164.223 Base-Backbone interact. energy: -0.005 local terms energy: -150.958963 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -578.007160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340499 (E_RNA) where: Base-Base interactions energy: -431.672 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.129 local terms energy: -146.540211 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -46.210 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: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -562.651783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.651783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.257385 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.001 local terms energy: -155.743103 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -566.542569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838214 (E_RNA) where: Base-Base interactions energy: -423.724 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.197 local terms energy: -142.916998 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -560.303449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.303449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.729310 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.001 local terms energy: -148.068233 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -480.695785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.695785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.230097 (E_RNA) where: Base-Base interactions energy: -350.277 where: short stacking energy: -133.018 Base-Backbone interact. energy: 3.167 local terms energy: -137.120107 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -613.137663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.137663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.288356 (E_RNA) where: Base-Base interactions energy: -446.032 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.001 local terms energy: -168.286878 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -598.314208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.314208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.579430 (E_RNA) where: Base-Base interactions energy: -433.659 where: short stacking energy: -169.131 Base-Backbone interact. energy: -0.414 local terms energy: -164.506745 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -606.646931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.646931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046352 (E_RNA) where: Base-Base interactions energy: -443.307 where: short stacking energy: -170.292 Base-Backbone interact. energy: -0.166 local terms energy: -164.132666 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -589.897113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.897113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.326745 (E_RNA) where: Base-Base interactions energy: -437.300 where: short stacking energy: -164.910 Base-Backbone interact. energy: -0.001 local terms energy: -153.025592 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.780 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -574.458353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.916873 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -161.966 Base-Backbone interact. energy: 0.037 local terms energy: -152.341604 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -582.889748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.889748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980514 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -160.229 Base-Backbone interact. energy: 1.111 local terms energy: -155.309647 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -49.142 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: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -566.843294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.176342 (E_RNA) where: Base-Base interactions energy: -414.131 where: short stacking energy: -161.863 Base-Backbone interact. energy: -0.001 local terms energy: -154.044786 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.759 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: 8, replica: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -573.684569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.065696 (E_RNA) where: Base-Base interactions energy: -427.437 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.003 local terms energy: -146.625967 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -47.953 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: 9, replica: 8 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -562.087075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.087075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.472523 (E_RNA) where: Base-Base interactions energy: -417.295 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.591 local terms energy: -144.586802 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -494.384605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.384605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.331852 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -137.174 Base-Backbone interact. energy: 0.054 local terms energy: -118.355123 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -614.565847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.565847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.913071 (E_RNA) where: Base-Base interactions energy: -447.717 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.003 local terms energy: -168.005471 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -603.142694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.142694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548654 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.000 local terms energy: -168.302385 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -51.454 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -602.442109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.442109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.794106 (E_RNA) where: Base-Base interactions energy: -444.107 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.002 local terms energy: -158.685046 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.765 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: 479 Temperature: 1.050000 Total energy: -591.460809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.460809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534024 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.014 local terms energy: -160.892182 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -585.987106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.987106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.261526 (E_RNA) where: Base-Base interactions energy: -428.361 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.003 local terms energy: -157.898062 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -50.091 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: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -581.446740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.446740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.661545 (E_RNA) where: Base-Base interactions energy: -431.046 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.002 local terms energy: -150.613202 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -565.484236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.484236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.907762 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.241 local terms energy: -144.406052 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.919 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: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -562.201152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436041 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.011 local terms energy: -140.231241 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -561.171995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.272879 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.558 local terms energy: -149.504473 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -47.034 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: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -487.889221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.889221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.492163 (E_RNA) where: Base-Base interactions energy: -373.183 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.229 local terms energy: -115.079964 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -613.305415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.305415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.656468 (E_RNA) where: Base-Base interactions energy: -446.717 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.001 local terms energy: -166.938180 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -35.723 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.747 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: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -598.565754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933087 (E_RNA) where: Base-Base interactions energy: -440.825 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.006 local terms energy: -158.423266 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -602.699347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.699347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.777785 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -168.676 Base-Backbone interact. energy: -0.000 local terms energy: -164.691081 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -598.662793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.662793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019522 (E_RNA) where: Base-Base interactions energy: -437.368 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.002 local terms energy: -161.649837 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -591.738417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932179 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.005 local terms energy: -161.761178 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -577.998425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.160014 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.239 local terms energy: -152.302578 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -571.185697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.354707 (E_RNA) where: Base-Base interactions energy: -426.680 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.290 local terms energy: -144.384572 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -548.598854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.598854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.985782 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -158.665 Base-Backbone interact. energy: -0.354 local terms energy: -144.508057 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -547.997850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.813230 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -154.845 Base-Backbone interact. energy: -0.640 local terms energy: -152.429887 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -497.034346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.034346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.541859 (E_RNA) where: Base-Base interactions energy: -363.653 where: short stacking energy: -132.981 Base-Backbone interact. energy: 1.623 local terms energy: -136.512117 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.513 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: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -616.035255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.035255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.127567 (E_RNA) where: Base-Base interactions energy: -446.893 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.000 local terms energy: -169.233785 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -50.405 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: 481 Temperature: 0.950000 Total energy: -601.408012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.408012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.741004 (E_RNA) where: Base-Base interactions energy: -438.761 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.025 local terms energy: -162.955838 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -51.745 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.684394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.684394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.057789 (E_RNA) where: Base-Base interactions energy: -437.934 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.001 local terms energy: -159.123101 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -589.074536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.074536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220016 (E_RNA) where: Base-Base interactions energy: -440.296 where: short stacking energy: -170.993 Base-Backbone interact. energy: -0.122 local terms energy: -148.801896 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -593.833734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.302175 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.214 local terms energy: -158.706731 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.304 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -577.601663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.601663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.625775 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.015 local terms energy: -152.811589 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.462 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: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -578.208625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.208625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.536510 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.001 local terms energy: -152.040305 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.918 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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -554.958838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.958838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.064646 (E_RNA) where: Base-Base interactions energy: -424.113 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.004 local terms energy: -130.947510 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -549.556603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.556603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721228 (E_RNA) where: Base-Base interactions energy: -409.854 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.176 local terms energy: -139.692015 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -505.418220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.418220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.021306 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -142.293 Base-Backbone interact. energy: 0.732 local terms energy: -123.315825 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -621.079689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.079689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.296792 (E_RNA) where: Base-Base interactions energy: -452.005 where: short stacking energy: -174.426 Base-Backbone interact. energy: -0.001 local terms energy: -169.501502 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -614.540404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.540404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.883290 (E_RNA) where: Base-Base interactions energy: -447.758 where: short stacking energy: -171.025 Base-Backbone interact. energy: -0.000 local terms energy: -167.124536 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -50.279 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: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -606.886054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.886054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.060565 (E_RNA) where: Base-Base interactions energy: -444.690 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.006 local terms energy: -162.364195 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -47.501 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: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -597.556744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.556744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.706763 (E_RNA) where: Base-Base interactions energy: -446.948 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.053 local terms energy: -150.705398 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -577.617944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290089 (E_RNA) where: Base-Base interactions energy: -432.119 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.001 local terms energy: -146.169890 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -573.983680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.983680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106077 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.010 local terms energy: -162.273561 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -559.502044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.262815 (E_RNA) where: Base-Base interactions energy: -415.750 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.041 local terms energy: -144.471218 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -571.545351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.545351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.794590 (E_RNA) where: Base-Base interactions energy: -425.162 where: short stacking energy: -160.115 Base-Backbone interact. energy: -0.631 local terms energy: -146.001746 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -507.604175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.604175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.911819 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -141.430 Base-Backbone interact. energy: 1.370 local terms energy: -128.278863 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -530.366562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.626048 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.051 local terms energy: -129.193487 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -608.178494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.178494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.402143 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.166 local terms energy: -163.001814 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.072 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -613.920742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.920742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.993700 (E_RNA) where: Base-Base interactions energy: -453.717 where: short stacking energy: -173.300 Base-Backbone interact. energy: -0.123 local terms energy: -160.153949 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.351 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: 483 Temperature: 1.000000 Total energy: -598.865309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.865309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.142066 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.004 local terms energy: -165.899272 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.755 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -598.995234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131897 (E_RNA) where: Base-Base interactions energy: -445.561 where: short stacking energy: -167.555 Base-Backbone interact. energy: -0.002 local terms energy: -153.569658 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -50.753 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: 483 Temperature: 1.100000 Total energy: -589.598066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.903951 (E_RNA) where: Base-Base interactions energy: -435.094 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.002 local terms energy: -154.807801 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.739 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: 483 Temperature: 1.150000 Total energy: -573.639037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.827657 (E_RNA) where: Base-Base interactions energy: -426.312 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.003 local terms energy: -147.512180 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -49.847 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: 2 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -557.861464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.861464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218844 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.123 local terms energy: -141.818011 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -567.493851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.965055 (E_RNA) where: Base-Base interactions energy: -418.164 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.018 local terms energy: -149.783469 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -504.418837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.418837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.187038 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -128.990 Base-Backbone interact. energy: -0.949 local terms energy: -148.420007 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -40.872 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: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -550.658997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031985 (E_RNA) where: Base-Base interactions energy: -408.661 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.413 local terms energy: -141.958156 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -609.385732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.385732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.785384 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -166.704 Base-Backbone interact. energy: -0.243 local terms energy: -164.431092 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -34.257 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -604.326367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.326367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.570874 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.042 local terms energy: -160.702791 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.246985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.246985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.335889 (E_RNA) where: Base-Base interactions energy: -438.646 where: short stacking energy: -165.838 Base-Backbone interact. energy: -0.007 local terms energy: -155.683359 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -52.512 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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -596.407716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.407716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.620734 (E_RNA) where: Base-Base interactions energy: -440.117 where: short stacking energy: -167.853 Base-Backbone interact. energy: -0.239 local terms energy: -156.264604 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -591.120420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.120420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.287540 (E_RNA) where: Base-Base interactions energy: -436.716 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.002 local terms energy: -154.569118 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -50.832 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: 484 Temperature: 1.150000 Total energy: -572.857299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953832 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.001 local terms energy: -143.212766 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -571.153967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.488063 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -167.392 Base-Backbone interact. energy: -0.044 local terms energy: -137.308445 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -50.149 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -566.044462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.044462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.391963 (E_RNA) where: Base-Base interactions energy: -419.372 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.001 local terms energy: -147.018744 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -549.409722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.409722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.632696 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.244 local terms energy: -129.523439 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -488.654536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.654536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.353199 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -137.887 Base-Backbone interact. energy: -0.211 local terms energy: -112.716582 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -8.058 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -40.352 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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -610.644798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.644798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.066938 (E_RNA) where: Base-Base interactions energy: -445.731 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -165.335012 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -605.498869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.498869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.009155 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.000 local terms energy: -161.011465 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -51.689 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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -602.533606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.533606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637729 (E_RNA) where: Base-Base interactions energy: -444.460 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.000 local terms energy: -158.695345 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -589.873215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.972391 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.122 local terms energy: -159.689746 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -48.831 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: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -583.686569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.686569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007071 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.003 local terms energy: -157.665285 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -579.370902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.536607 (E_RNA) where: Base-Base interactions energy: -428.188 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.004 local terms energy: -151.724390 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -560.654179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.654179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014494 (E_RNA) where: Base-Base interactions energy: -412.949 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.001 local terms energy: -148.064249 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -46.911 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -560.134168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.134168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823536 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -160.123 Base-Backbone interact. energy: -0.008 local terms energy: -144.522036 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -551.491568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.491568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994949 (E_RNA) where: Base-Base interactions energy: -410.181 where: short stacking energy: -152.649 Base-Backbone interact. energy: -0.003 local terms energy: -141.810644 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -509.636178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.636178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096952 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -141.271 Base-Backbone interact. energy: 0.492 local terms energy: -117.015000 where: bonds (distance) C4'-P energy: -7.617 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -604.435946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.646581 (E_RNA) where: Base-Base interactions energy: -445.242 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.000 local terms energy: -159.404616 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -47.987 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: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -613.285642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.285642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.489137 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.001 local terms energy: -174.667461 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -51.501 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: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -609.517951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.517951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.826770 (E_RNA) where: Base-Base interactions energy: -445.360 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.001 local terms energy: -164.465304 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.146 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: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -601.602191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.602191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.714661 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -169.748 Base-Backbone interact. energy: -0.002 local terms energy: -158.132368 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -576.952788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.952788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.150071 (E_RNA) where: Base-Base interactions energy: -426.435 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.584 local terms energy: -150.131642 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -581.511067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.511067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.616573 (E_RNA) where: Base-Base interactions energy: -431.232 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.001 local terms energy: -150.382799 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -47.394 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: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -569.078023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.078023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387585 (E_RNA) where: Base-Base interactions energy: -421.092 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.023 local terms energy: -148.271831 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -564.244892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.244892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527853 (E_RNA) where: Base-Base interactions energy: -421.971 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.002 local terms energy: -142.554901 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -583.611499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.611499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.128666 (E_RNA) where: Base-Base interactions energy: -428.109 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.007 local terms energy: -156.013060 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.380 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: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -501.674726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.674726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411296 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -139.080 Base-Backbone interact. energy: 2.266 local terms energy: -132.703811 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -41.293 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -604.577261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.577261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.630661 (E_RNA) where: Base-Base interactions energy: -437.351 where: short stacking energy: -167.461 Base-Backbone interact. energy: -0.002 local terms energy: -167.277637 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -609.176576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.176576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.531858 (E_RNA) where: Base-Base interactions energy: -438.262 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.240 local terms energy: -171.029241 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -595.861644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183115 (E_RNA) where: Base-Base interactions energy: -434.514 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.001 local terms energy: -161.668110 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -47.545 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: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -596.284688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.284688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.509414 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.002 local terms energy: -163.327266 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.350 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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -582.523305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.523305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.739345 (E_RNA) where: Base-Base interactions energy: -434.502 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.042 local terms energy: -148.195247 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -580.275020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.719152 (E_RNA) where: Base-Base interactions energy: -435.315 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.619 local terms energy: -144.785250 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -566.610220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.610220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.859752 (E_RNA) where: Base-Base interactions energy: -419.192 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.003 local terms energy: -147.664008 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -49.179 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: 487 Temperature: 1.250000 Total energy: -563.467301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.467301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.717677 (E_RNA) where: Base-Base interactions energy: -421.809 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.022 local terms energy: -141.886055 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -542.521057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.521057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.417213 (E_RNA) where: Base-Base interactions energy: -398.740 where: short stacking energy: -147.014 Base-Backbone interact. energy: -0.250 local terms energy: -144.427059 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -509.550320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.550320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570009 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -145.244 Base-Backbone interact. energy: 0.619 local terms energy: -125.138817 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -620.165135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.165135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.267456 (E_RNA) where: Base-Base interactions energy: -450.720 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.002 local terms energy: -169.545201 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -51.461 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: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -603.609237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.021555 (E_RNA) where: Base-Base interactions energy: -448.629 where: short stacking energy: -172.785 Base-Backbone interact. energy: -0.157 local terms energy: -155.693760 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -594.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.493175 (E_RNA) where: Base-Base interactions energy: -436.729 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.044 local terms energy: -158.720122 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.463 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: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -590.746738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.783950 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -169.985 Base-Backbone interact. energy: -0.241 local terms energy: -157.672074 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -574.299203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.608887 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -162.365 Base-Backbone interact. energy: -0.020 local terms energy: -148.826391 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.310 (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: 2 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -587.941722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.941722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.161264 (E_RNA) where: Base-Base interactions energy: -433.646 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.066 local terms energy: -154.448983 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -45.880 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -567.611715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939897 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -156.241 Base-Backbone interact. energy: -0.531 local terms energy: -146.611062 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -45.512 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -562.339192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.072341 (E_RNA) where: Base-Base interactions energy: -415.212 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.002 local terms energy: -147.858401 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -510.021179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.021179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.979984 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.289 local terms energy: -124.975309 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -38.624 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: 7 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -546.468501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.896330 (E_RNA) where: Base-Base interactions energy: -412.784 where: short stacking energy: -160.580 Base-Backbone interact. energy: -0.002 local terms energy: -134.110381 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -614.844819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.844819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.986314 (E_RNA) where: Base-Base interactions energy: -450.702 where: short stacking energy: -176.584 Base-Backbone interact. energy: -0.177 local terms energy: -164.107133 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -600.451059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.451059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116383 (E_RNA) where: Base-Base interactions energy: -437.512 where: short stacking energy: -166.460 Base-Backbone interact. energy: -0.042 local terms energy: -164.175776 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.665 (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: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -597.229719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.539868 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -170.565 Base-Backbone interact. energy: -0.242 local terms energy: -158.054093 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -48.371 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: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -597.688791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.688791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.708762 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -167.757 Base-Backbone interact. energy: -0.003 local terms energy: -161.682057 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -571.789758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.789758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260922 (E_RNA) where: Base-Base interactions energy: -430.725 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.006 local terms energy: -141.560957 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -577.667649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.886264 (E_RNA) where: Base-Base interactions energy: -424.253 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.631 local terms energy: -153.002137 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -568.294364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.294364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.751809 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.006 local terms energy: -141.252957 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -557.974007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.974007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.336583 (E_RNA) where: Base-Base interactions energy: -412.861 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.124 local terms energy: -145.351583 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -522.600471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.600471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.317522 (E_RNA) where: Base-Base interactions energy: -388.753 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.549 local terms energy: -134.015796 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -550.629981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.913502 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -157.365 Base-Backbone interact. energy: -0.001 local terms energy: -138.073217 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -608.246942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.246942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.543298 (E_RNA) where: Base-Base interactions energy: -439.306 where: short stacking energy: -171.469 Base-Backbone interact. energy: -0.001 local terms energy: -169.236127 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -48.539 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: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -588.747103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.747103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.967331 (E_RNA) where: Base-Base interactions energy: -434.463 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.003 local terms energy: -154.500689 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -589.508251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.508251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.683047 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -163.338 Base-Backbone interact. energy: 0.115 local terms energy: -156.355542 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -47.714 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: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -593.768866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.768866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.987157 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.003 local terms energy: -152.969081 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -582.912126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005038 (E_RNA) where: Base-Base interactions energy: -431.643 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.002 local terms energy: -151.360050 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -583.654453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.654453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962180 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -167.639 Base-Backbone interact. energy: -0.157 local terms energy: -158.056916 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -570.751537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.751537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024346 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.001 local terms energy: -160.881956 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -551.099575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.099575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.542708 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.123 local terms energy: -137.042042 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -48.752 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: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -545.844176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.844176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.031431 (E_RNA) where: Base-Base interactions energy: -412.734 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.002 local terms energy: -133.295408 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -506.075540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.075540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.095996 (E_RNA) where: Base-Base interactions energy: -379.784 where: short stacking energy: -139.715 Base-Backbone interact. energy: -0.337 local terms energy: -127.091419 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -618.428011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.428011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.487921 (E_RNA) where: Base-Base interactions energy: -450.942 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.003 local terms energy: -167.542685 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -606.109669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.109669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.316436 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -163.903890 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -581.674823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560746 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -169.038 Base-Backbone interact. energy: -0.406 local terms energy: -151.411401 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -593.817932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.817932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228759 (E_RNA) where: Base-Base interactions energy: -430.113 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.001 local terms energy: -164.115041 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -574.138248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439921 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.001 local terms energy: -143.308470 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -45.160 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -581.832282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.832282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.013469 (E_RNA) where: Base-Base interactions energy: -424.325 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.000 local terms energy: -157.688259 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -573.008359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.008359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.385353 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.122 local terms energy: -149.269760 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -565.448015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.448015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.986117 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.002 local terms energy: -146.751183 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -541.655323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.655323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.934749 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -151.866 Base-Backbone interact. energy: -0.001 local terms energy: -128.835689 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -515.201980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.201980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.929511 (E_RNA) where: Base-Base interactions energy: -395.462 where: short stacking energy: -146.587 Base-Backbone interact. energy: -0.498 local terms energy: -119.969243 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -41.921 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: 1, replica: 8 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -618.113337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.113337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.671759 (E_RNA) where: Base-Base interactions energy: -450.439 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.575 local terms energy: -167.657668 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -601.642835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.642835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.809528 (E_RNA) where: Base-Base interactions energy: -435.244 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.003 local terms energy: -166.563087 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -592.293081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.293081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.440379 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -164.523 Base-Backbone interact. energy: -0.003 local terms energy: -157.118415 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -49.790 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: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -583.003256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.003256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.617242 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.001 local terms energy: -167.390348 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -46.337 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -586.413710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.413710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.679470 (E_RNA) where: Base-Base interactions energy: -426.398 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.041 local terms energy: -160.240885 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.616 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: 492 Temperature: 1.150000 Total energy: -565.260275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.260275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.585082 (E_RNA) where: Base-Base interactions energy: -423.593 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.413 local terms energy: -141.578725 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -46.731 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: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -565.125081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.478997 (E_RNA) where: Base-Base interactions energy: -421.577 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.005 local terms energy: -143.897281 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -558.603617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.603617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.035474 (E_RNA) where: Base-Base interactions energy: -413.407 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.008 local terms energy: -145.619781 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -48.698 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: 2 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -560.902216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.154408 (E_RNA) where: Base-Base interactions energy: -418.011 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.001 local terms energy: -143.142967 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -45.874 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: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -503.578027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.578027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.087061 (E_RNA) where: Base-Base interactions energy: -378.052 where: short stacking energy: -139.639 Base-Backbone interact. energy: 0.183 local terms energy: -127.217780 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -608.119567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.281600 (E_RNA) where: Base-Base interactions energy: -448.251 where: short stacking energy: -170.182 Base-Backbone interact. energy: -0.000 local terms energy: -160.029962 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -601.759877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.759877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.993316 (E_RNA) where: Base-Base interactions energy: -441.439 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.169 local terms energy: -160.385280 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -599.507857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.507857 (E_RNA) where: Base-Base interactions energy: -450.150 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.001 local terms energy: -149.356796 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -49.122 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: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -592.719602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010197 (E_RNA) where: Base-Base interactions energy: -437.989 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.001 local terms energy: -155.424440 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -576.312783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.780078 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -158.491 Base-Backbone interact. energy: -0.818 local terms energy: -150.510500 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -564.296649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.296649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.719811 (E_RNA) where: Base-Base interactions energy: -419.624 where: short stacking energy: -163.272 Base-Backbone interact. energy: -0.006 local terms energy: -145.089742 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.241 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: 493 Temperature: 1.200000 Total energy: -570.261885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.261885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.330690 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.158 local terms energy: -144.955009 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -556.518663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.518663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029572 (E_RNA) where: Base-Base interactions energy: -422.538 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.002 local terms energy: -134.489206 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -547.971629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.273080 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.001 local terms energy: -140.337875 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -48.250 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: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -503.688428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.688428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.221433 (E_RNA) where: Base-Base interactions energy: -373.634 where: short stacking energy: -137.832 Base-Backbone interact. energy: 0.917 local terms energy: -132.503772 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -621.123000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.123000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.261691 (E_RNA) where: Base-Base interactions energy: -454.704 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.001 local terms energy: -166.555924 where: bonds (distance) C4'-P energy: -32.225 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -49.841 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: 494 Temperature: 0.950000 Total energy: -599.584531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.584531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.719286 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.042 local terms energy: -157.690699 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -601.758402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.758402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.994694 (E_RNA) where: Base-Base interactions energy: -450.840 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.002 local terms energy: -151.153209 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -595.759857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.376850 (E_RNA) where: Base-Base interactions energy: -434.119 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.042 local terms energy: -163.497872 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -566.506054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.506054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658373 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -157.448 Base-Backbone interact. energy: -0.003 local terms energy: -148.466058 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -570.929844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.929844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.014168 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.244 local terms energy: -147.823063 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -575.943707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.355999 (E_RNA) where: Base-Base interactions energy: -422.506 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.002 local terms energy: -153.848186 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -50.508 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: 494 Temperature: 1.250000 Total energy: -558.330012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.636377 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.285 local terms energy: -150.420726 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -553.998026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.322911 (E_RNA) where: Base-Base interactions energy: -413.706 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.008 local terms energy: -140.608884 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -49.806 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -516.416354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.416354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.133162 (E_RNA) where: Base-Base interactions energy: -389.273 where: short stacking energy: -146.594 Base-Backbone interact. energy: 1.986 local terms energy: -130.122445 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -612.053069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.053069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466087 (E_RNA) where: Base-Base interactions energy: -452.103 where: short stacking energy: -171.734 Base-Backbone interact. energy: -0.006 local terms energy: -160.356667 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.700 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: 6 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -605.153987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.153987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.312616 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -173.827 Base-Backbone interact. energy: -0.157 local terms energy: -160.976143 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.707 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: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -590.329980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.440368 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.009 local terms energy: -158.424974 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -592.688482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.688482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752482 (E_RNA) where: Base-Base interactions energy: -440.810 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.000 local terms energy: -152.041019 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -581.454839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.454839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.621506 (E_RNA) where: Base-Base interactions energy: -426.945 where: short stacking energy: -164.424 Base-Backbone interact. energy: -0.018 local terms energy: -154.658601 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -47.689 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: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -578.253664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.253664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678192 (E_RNA) where: Base-Base interactions energy: -421.628 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.002 local terms energy: -157.047905 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -579.195785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.195785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.759829 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -160.921 Base-Backbone interact. energy: -0.001 local terms energy: -152.996265 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -562.056346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.056346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.372617 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.281 local terms energy: -144.753310 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -551.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.807350 (E_RNA) where: Base-Base interactions energy: -414.158 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.580 local terms energy: -137.068982 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -44.823 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -503.355175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.355175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.203600 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -141.246 Base-Backbone interact. energy: -0.029 local terms energy: -126.526784 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -614.510253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.510253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.583054 (E_RNA) where: Base-Base interactions energy: -451.756 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.002 local terms energy: -162.824710 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -611.700671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.700671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.895933 (E_RNA) where: Base-Base interactions energy: -444.918 where: short stacking energy: -172.805 Base-Backbone interact. energy: -0.007 local terms energy: -166.971765 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -586.542498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.542498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.934911 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -168.312 Base-Backbone interact. energy: -0.001 local terms energy: -145.606039 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -581.498139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.498139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.593583 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -163.613 Base-Backbone interact. energy: 3.115 local terms energy: -160.652124 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -590.188827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.188827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.606184 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.388 local terms energy: -158.486328 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.877 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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -565.121472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418125 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.005 local terms energy: -141.758875 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -563.811968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.811968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.105988 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.022 local terms energy: -140.237831 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -563.502292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.502292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894797 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -169.148 Base-Backbone interact. energy: -0.002 local terms energy: -127.573705 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -48.257 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: 496 Temperature: 1.300000 Total energy: -545.506977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836855 (E_RNA) where: Base-Base interactions energy: -405.333 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.001 local terms energy: -140.502887 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -498.679135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.120674 (E_RNA) where: Base-Base interactions energy: -374.616 where: short stacking energy: -145.870 Base-Backbone interact. energy: 3.708 local terms energy: -129.213346 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -611.637803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.637803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.767038 (E_RNA) where: Base-Base interactions energy: -447.094 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.001 local terms energy: -164.672057 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.581 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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -600.055299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278397 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.002 local terms energy: -165.027790 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -596.084325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.084325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.218384 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.042 local terms energy: -158.377331 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.254 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -598.267944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.267944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.328737 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.239 local terms energy: -153.518204 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.896 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: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -593.411528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.411528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.757189 (E_RNA) where: Base-Base interactions energy: -431.286 where: short stacking energy: -160.464 Base-Backbone interact. energy: 0.469 local terms energy: -162.940293 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -578.355302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638814 (E_RNA) where: Base-Base interactions energy: -442.968 where: short stacking energy: -167.864 Base-Backbone interact. energy: -0.126 local terms energy: -135.544850 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -48.556 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: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -571.652673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200889 (E_RNA) where: Base-Base interactions energy: -422.605 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.361 local terms energy: -149.234853 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -46.480 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: 8, replica: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -562.674779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.674779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067148 (E_RNA) where: Base-Base interactions energy: -416.083 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.002 local terms energy: -146.981923 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -557.470167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.470167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.550594 (E_RNA) where: Base-Base interactions energy: -415.797 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.001 local terms energy: -141.752871 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -478.098360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.098360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.728053 (E_RNA) where: Base-Base interactions energy: -347.975 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.727 local terms energy: -131.026588 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -37.332 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: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -612.122065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.122065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.309184 (E_RNA) where: Base-Base interactions energy: -450.981 where: short stacking energy: -174.875 Base-Backbone interact. energy: -0.041 local terms energy: -161.286970 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.439 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: 6 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -610.024310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.024310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.160134 (E_RNA) where: Base-Base interactions energy: -441.128 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.002 local terms energy: -169.029734 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -48.838 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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -591.419355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.419355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491638 (E_RNA) where: Base-Base interactions energy: -440.766 where: short stacking energy: -170.849 Base-Backbone interact. energy: -0.577 local terms energy: -150.148185 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -589.612954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838078 (E_RNA) where: Base-Base interactions energy: -431.683 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.001 local terms energy: -158.153723 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.875 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: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -580.348126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.348126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.497481 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.173 local terms energy: -147.646757 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -578.426769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.426769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.575468 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.000 local terms energy: -157.598976 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -568.279637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608049 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.042 local terms energy: -146.332936 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -556.593801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.593801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.833441 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.054 local terms energy: -138.110115 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -49.785 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: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -555.945516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.945516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.469626 (E_RNA) where: Base-Base interactions energy: -411.619 where: short stacking energy: -153.507 Base-Backbone interact. energy: -0.528 local terms energy: -144.322465 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.302 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: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -480.090023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.090023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.056327 (E_RNA) where: Base-Base interactions energy: -362.714 where: short stacking energy: -128.674 Base-Backbone interact. energy: 1.831 local terms energy: -124.173856 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 4.966 (S_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: 499 Temperature: 0.900000 Total energy: -613.529025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.529025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.828088 (E_RNA) where: Base-Base interactions energy: -444.960 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.157 local terms energy: -168.711634 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -49.920 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: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -611.693855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.693855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.028728 (E_RNA) where: Base-Base interactions energy: -451.290 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.000 local terms energy: -160.737886 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -603.967425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.967425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.238953 (E_RNA) where: Base-Base interactions energy: -431.486 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.000 local terms energy: -172.752843 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -587.677089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868098 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.123 local terms energy: -158.268264 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -25.153 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: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -576.043394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.212483 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -161.513 Base-Backbone interact. energy: -0.003 local terms energy: -153.930371 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -580.832930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.832930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.067702 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.001 local terms energy: -157.750576 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.808 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: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -566.304409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.304409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.448873 (E_RNA) where: Base-Base interactions energy: -421.387 where: short stacking energy: -160.930 Base-Backbone interact. energy: -0.015 local terms energy: -145.046119 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -561.096830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.096830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787334 (E_RNA) where: Base-Base interactions energy: -428.564 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.007 local terms energy: -133.216689 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -547.935717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583389 (E_RNA) where: Base-Base interactions energy: -408.509 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.001 local terms energy: -140.073663 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -505.650923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.650923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.063766 (E_RNA) where: Base-Base interactions energy: -376.580 where: short stacking energy: -135.689 Base-Backbone interact. energy: 1.179 local terms energy: -131.662891 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -615.220309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.220309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.396480 (E_RNA) where: Base-Base interactions energy: -447.507 where: short stacking energy: -171.563 Base-Backbone interact. energy: -0.042 local terms energy: -167.846992 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -49.059 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: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -609.414231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.414231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.728148 (E_RNA) where: Base-Base interactions energy: -443.724 where: short stacking energy: -169.513 Base-Backbone interact. energy: -0.041 local terms energy: -165.962726 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -606.019219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.019219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.256407 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -173.529 Base-Backbone interact. energy: -0.000 local terms energy: -165.934763 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -604.954527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.954527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.190070 (E_RNA) where: Base-Base interactions energy: -435.226 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.046 local terms energy: -169.918746 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -575.784326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.784326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884536 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -152.719599 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -583.860671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.074980 (E_RNA) where: Base-Base interactions energy: -433.473 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.001 local terms energy: -150.600841 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -48.928 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: 7, replica: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -567.904760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.237166 (E_RNA) where: Base-Base interactions energy: -418.296 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.175 local terms energy: -149.765614 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -555.112993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.112993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.519686 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -151.468 Base-Backbone interact. energy: -0.860 local terms energy: -143.212376 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -566.077883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.077883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.111196 (E_RNA) where: Base-Base interactions energy: -428.127 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.000 local terms energy: -137.983566 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.083 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: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -493.543550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.543550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.162994 (E_RNA) where: Base-Base interactions energy: -369.950 where: short stacking energy: -133.278 Base-Backbone interact. energy: 1.974 local terms energy: -126.186963 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -39.801 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: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -619.355911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.355911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.541889 (E_RNA) where: Base-Base interactions energy: -443.806 where: short stacking energy: -173.917 Base-Backbone interact. energy: -0.001 local terms energy: -175.735329 where: bonds (distance) C4'-P energy: -33.558 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -52.739 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: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -604.814180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.814180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.024298 (E_RNA) where: Base-Base interactions energy: -445.393 where: short stacking energy: -171.206 Base-Backbone interact. energy: -0.002 local terms energy: -160.046458 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.210 (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: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -606.625414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.625414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811970 (E_RNA) where: Base-Base interactions energy: -440.989 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -165.820901 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -52.469 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: 6 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -601.777467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.777467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913696 (E_RNA) where: Base-Base interactions energy: -435.340 where: short stacking energy: -166.227 Base-Backbone interact. energy: -0.044 local terms energy: -166.529054 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -51.889 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: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -582.305584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.305584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.410207 (E_RNA) where: Base-Base interactions energy: -430.117 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.001 local terms energy: -152.291983 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -566.998412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.998412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363320 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.002 local terms energy: -145.250821 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -569.687594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.902350 (E_RNA) where: Base-Base interactions energy: -420.217 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.006 local terms energy: -149.679713 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -52.306 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: 9 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -571.233986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.233986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.377015 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.123 local terms energy: -157.860490 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -47.688 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: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -553.707262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776540 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.643 local terms energy: -138.500029 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -48.646 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: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -497.110404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.110404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.125705 (E_RNA) where: Base-Base interactions energy: -375.052 where: short stacking energy: -132.178 Base-Backbone interact. energy: 1.675 local terms energy: -127.748567 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -39.768 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 13725208 moves confirmed later: 13916619 all moves confirmed: 27641827 percent of confirmed moves: 3.455228 current total energy: -554.924217 recalc. total energy: -554.924217 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 13714353 moves confirmed later: 13907001 all moves confirmed: 27621354 percent of confirmed moves: 3.452669 current total energy: -551.763227 recalc. total energy: -551.763227 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14715709 moves confirmed later: 14934365 all moves confirmed: 29650074 percent of confirmed moves: 3.706259 current total energy: -554.114128 recalc. total energy: -554.114128 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15714826 moves confirmed later: 15945890 all moves confirmed: 31660716 percent of confirmed moves: 3.957590 current total energy: -558.775590 recalc. total energy: -558.775590 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14284390 moves confirmed later: 14494518 all moves confirmed: 28778908 percent of confirmed moves: 3.597364 current total energy: -517.919008 recalc. total energy: -517.919008 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13864872 moves confirmed later: 14058075 all moves confirmed: 27922947 percent of confirmed moves: 3.490368 current total energy: -508.186702 recalc. total energy: -508.186702 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14167935 moves confirmed later: 14370847 all moves confirmed: 28538782 percent of confirmed moves: 3.567348 current total energy: -546.962680 recalc. total energy: -546.962680 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15066830 moves confirmed later: 15287208 all moves confirmed: 30354038 percent of confirmed moves: 3.794255 current total energy: -534.625151 recalc. total energy: -534.625151 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13750442 moves confirmed later: 13933762 all moves confirmed: 27684204 percent of confirmed moves: 3.460526 current total energy: -516.925414 recalc. total energy: -516.925414 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14918234 moves confirmed later: 15141830 all moves confirmed: 30060064 percent of confirmed moves: 3.757508 current total energy: -400.074642 recalc. total energy: -400.074642 out arg RESULTS//1/H5-cd3249df_01 Time of doing 8000000 iterations: 6190.676 seconds